element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A6B2C13D3_aP48_2_6i_2i_13i_3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', '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', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8944', '1.0162596', '1.8820347', '90.8168', '97.64', '98.123', '0.18988147', '0.20334183', '0.48792862', '0.89280613', '0.47276398', '0.29077758', '0.55987968', '0.033047087', '0.32142801', '0.31600036', '0.1915278', '0.87571176', '0.59350591', '0.47716284', '0.70367276', '0.08051124', '0.1948405', '0.10129806', '0.18821098', '0.0273734', '0.27662546', '0.065868402', '0.11699704', '0.67620489', '0.98566764', '0.1488797', '0.90943982', '0.11515465', '0.51045264', '0.16906039', '0.83332279', '0.48591198', '0.58200425', '0.64201516', '0.36688821', '0.39008897', '0.74807355', '0.33536461', '0.00035054189', '0.5209657', '0.2183611', '0.56639295', '0.18963225', '0.20621259', '0.68485693', '0.84657732', '0.12806586', '0.48954986', '0.23518164', '0.16014631', '0.30162733', '0.7426488', '0.15095963', '0.17631388', '0.61650821', '0.18568313', '0.80459371', '0.39021802', '0.19365524', '0.052514779', '0.61879634', '0.48916', '0.16544423', '0.6139245', '0.28865739', '0.098053724', '0.81032992', '0.28477798', '0.88432325', '0.71461465', '0.29960069', '0.5091502'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[1.8988147e-01 2.0334183e-01 4.8792862e-01] [8.9280613e-01 4.7276398e-01 2.9077758e-01] [5.5987968e-01 3.3047087e-02 3.2142801e-01] [3.1600036e-01 1.9152780e-01 8.7571176e-01] [5.9350591e-01 4.7716284e-01 7.0367276e-01] [8.0511240e-02 1.9484050e-01 1.0129806e-01] [1.8821098e-01 2.7373400e-02 2.7662546e-01] [6.5868402e-02 1.1699704e-01 6.7620489e-01] [9.8566764e-01 1.4887970e-01 9.0943982e-01] [1.1515465e-01 5.1045264e-01 1.6906039e-01] [8.3332279e-01 4.8591198e-01 5.8200425e-01] [6.4201516e-01 3.6688821e-01 3.9008897e-01] [7.4807355e-01 3.3536461e-01 3.5054189e-04] [5.2096570e-01 2.1836110e-01 5.6639295e-01] [1.8963225e-01 2.0621259e-01 6.8485693e-01] [8.4657732e-01 1.2806586e-01 4.8954986e-01] [2.3518164e-01 1.6014631e-01 3.0162733e-01] [7.4264880e-01 1.5095963e-01 1.7631388e-01] [6.1650821e-01 1.8568313e-01 8.0459371e-01] [3.9021802e-01 1.9365524e-01 5.2514779e-02] [6.1879634e-01 4.8916000e-01 1.6544423e-01] [6.1392450e-01 2.8865739e-01 9.8053724e-02] [8.1032992e-01 2.8477798e-01 8.8432325e-01] [7.1461465e-01 2.9960069e-01 5.0915020e-01]] spacegroup = 2 cell = [[6.8944, 0, 0], [-0.99000893196268, 6.9362039016045, 0], [-1.7250714057579, -0.43306569473584, 12.853022329362]] ========================================= Step Time Energy fmax BFGS: 0 18:42:49 -304.302098 1.5015 BFGS: 1 18:42:49 -304.768487 1.0961 BFGS: 2 18:42:50 -305.022873 0.7838 BFGS: 3 18:42:51 -305.132367 0.5646 BFGS: 4 18:42:51 -305.263876 0.4045 BFGS: 5 18:42:52 -305.323345 0.3205 BFGS: 6 18:42:53 -305.371193 0.2877 BFGS: 7 18:42:53 -305.407847 0.3065 BFGS: 8 18:42:54 -305.478909 0.3779 BFGS: 9 18:42:54 -305.547477 0.4606 BFGS: 10 18:42:55 -305.607419 0.4043 BFGS: 11 18:42:56 -305.662031 0.4936 BFGS: 12 18:42:57 -305.702597 0.4174 BFGS: 13 18:42:58 -305.736762 0.3243 BFGS: 14 18:42:59 -305.781493 0.2817 BFGS: 15 18:43:00 -305.814098 0.2610 BFGS: 16 18:43:01 -305.839574 0.2728 BFGS: 17 18:43:02 -305.864258 0.2685 BFGS: 18 18:43:02 -305.894578 0.2320 BFGS: 19 18:43:04 -305.923583 0.2777 BFGS: 20 18:43:04 -305.954292 0.2694 BFGS: 21 18:43:05 -305.970545 0.2045 BFGS: 22 18:43:06 -305.985899 0.1813 BFGS: 23 18:43:06 -306.008528 0.2452 BFGS: 24 18:43:07 -306.027748 0.2371 BFGS: 25 18:43:08 -306.043651 0.1700 BFGS: 26 18:43:09 -306.058638 0.1911 BFGS: 27 18:43:10 -306.076252 0.2171 BFGS: 28 18:43:11 -306.112746 0.2332 BFGS: 29 18:43:12 -306.129028 0.1974 BFGS: 30 18:43:12 -306.139356 0.1523 BFGS: 31 18:43:13 -306.149130 0.1474 BFGS: 32 18:43:14 -306.159571 0.1743 BFGS: 33 18:43:15 -306.172507 0.2278 BFGS: 34 18:43:15 -306.182559 0.1561 BFGS: 35 18:43:16 -306.189480 0.1147 BFGS: 36 18:43:17 -306.197851 0.1207 BFGS: 37 18:43:18 -306.206921 0.1652 BFGS: 38 18:43:19 -306.221579 0.2230 BFGS: 39 18:43:20 -306.233689 0.2840 BFGS: 40 18:43:20 -306.269217 0.5150 BFGS: 41 18:43:21 -306.294415 0.3492 BFGS: 42 18:43:22 -306.305206 0.7888 BFGS: 43 18:43:23 -306.306238 0.4418 BFGS: 44 18:43:23 -306.327141 0.2858 BFGS: 45 18:43:24 -306.339813 0.3690 BFGS: 46 18:43:24 -306.352447 0.1788 BFGS: 47 18:43:25 -306.362595 0.1956 BFGS: 48 18:43:26 -306.366433 0.1163 BFGS: 49 18:43:27 -306.371159 0.0856 BFGS: 50 18:43:27 -306.374217 0.1037 BFGS: 51 18:43:28 -306.378393 0.1108 BFGS: 52 18:43:29 -306.382144 0.1132 BFGS: 53 18:43:30 -306.385737 0.0876 BFGS: 54 18:43:31 -306.388511 0.0875 BFGS: 55 18:43:32 -306.392180 0.1068 BFGS: 56 18:43:33 -306.396002 0.1119 BFGS: 57 18:43:34 -306.399520 0.0931 BFGS: 58 18:43:35 -306.402502 0.0813 BFGS: 59 18:43:36 -306.405980 0.1183 BFGS: 60 18:43:37 -306.410853 0.1543 BFGS: 61 18:43:38 -306.399632 0.1764 BFGS: 62 18:43:39 -306.404784 0.1560 BFGS: 63 18:43:39 -306.410078 0.1083 BFGS: 64 18:43:40 -306.415667 0.1145 BFGS: 65 18:43:41 -306.420110 0.1482 BFGS: 66 18:43:41 -306.424565 0.1425 BFGS: 67 18:43:42 -306.427669 0.0828 BFGS: 68 18:43:43 -306.429207 0.0584 BFGS: 69 18:43:43 -306.430565 0.0826 BFGS: 70 18:43:44 -306.431942 0.0932 BFGS: 71 18:43:45 -306.433113 0.0535 BFGS: 72 18:43:46 -306.433708 0.0458 BFGS: 73 18:43:47 -306.434075 0.0345 BFGS: 74 18:43:47 -306.434582 0.0353 BFGS: 75 18:43:48 -306.434831 0.0337 BFGS: 76 18:43:49 -306.435027 0.0376 BFGS: 77 18:43:50 -306.435180 0.0315 BFGS: 78 18:43:51 -306.435387 0.0303 BFGS: 79 18:43:52 -306.435598 0.0295 BFGS: 80 18:43:53 -306.435801 0.0287 BFGS: 81 18:43:55 -306.435999 0.0301 BFGS: 82 18:43:56 -306.436240 0.0292 BFGS: 83 18:43:57 -306.436536 0.0282 BFGS: 84 18:43:58 -306.436841 0.0352 BFGS: 85 18:43:59 -306.437111 0.0408 BFGS: 86 18:44:00 -306.437362 0.0344 BFGS: 87 18:44:01 -306.437619 0.0288 BFGS: 88 18:44:01 -306.437856 0.0339 BFGS: 89 18:44:02 -306.438024 0.0252 BFGS: 90 18:44:03 -306.438152 0.0252 BFGS: 91 18:44:04 -306.438281 0.0240 BFGS: 92 18:44:05 -306.438436 0.0306 BFGS: 93 18:44:05 -306.438587 0.0238 BFGS: 94 18:44:06 -306.438711 0.0232 BFGS: 95 18:44:07 -306.438831 0.0223 BFGS: 96 18:44:07 -306.438976 0.0242 BFGS: 97 18:44:08 -306.439134 0.0271 BFGS: 98 18:44:09 -306.439258 0.0168 BFGS: 99 18:44:10 -306.439343 0.0134 BFGS: 100 18:44:11 -306.439419 0.0156 BFGS: 101 18:44:11 -306.439506 0.0208 BFGS: 102 18:44:12 -306.439584 0.0166 BFGS: 103 18:44:13 -306.439640 0.0138 BFGS: 104 18:44:15 -306.439687 0.0113 BFGS: 105 18:44:15 -306.439743 0.0175 BFGS: 106 18:44:16 -306.439805 0.0184 BFGS: 107 18:44:16 -306.439855 0.0105 BFGS: 108 18:44:17 -306.439887 0.0082 BFGS: 109 18:44:18 -306.439917 0.0095 BFGS: 110 18:44:19 -306.439951 0.0150 BFGS: 111 18:44:20 -306.439987 0.0135 BFGS: 112 18:44:21 -306.440009 0.0068 BFGS: 113 18:44:22 -306.440018 0.0068 BFGS: 114 18:44:23 -306.440027 0.0079 BFGS: 115 18:44:24 -306.440042 0.0109 BFGS: 116 18:44:25 -306.440059 0.0079 BFGS: 117 18:44:27 -306.440075 0.0047 BFGS: 118 18:44:28 -306.440091 0.0045 BFGS: 119 18:44:29 -306.440112 0.0072 BFGS: 120 18:44:30 -306.440140 0.0083 BFGS: 121 18:44:31 -306.440164 0.0056 BFGS: 122 18:44:31 -306.440176 0.0039 BFGS: 123 18:44:32 -306.440183 0.0052 BFGS: 124 18:44:33 -306.440191 0.0081 BFGS: 125 18:44:34 -306.440202 0.0083 BFGS: 126 18:44:34 -306.440215 0.0048 BFGS: 127 18:44:35 -306.440224 0.0034 BFGS: 128 18:44:36 -306.440232 0.0037 BFGS: 129 18:44:37 -306.440239 0.0062 BFGS: 130 18:44:37 -306.440244 0.0062 BFGS: 131 18:44:38 -306.440245 0.0037 BFGS: 132 18:44:40 -306.440244 0.0031 BFGS: 133 18:44:41 -306.440244 0.0042 BFGS: 134 18:44:42 -306.440246 0.0051 BFGS: 135 18:44:43 -306.440251 0.0037 BFGS: 136 18:44:44 -306.440256 0.0018 BFGS: 137 18:44:46 -306.440259 0.0021 BFGS: 138 18:44:47 -306.440262 0.0035 BFGS: 139 18:44:47 -306.440264 0.0041 BFGS: 140 18:44:48 -306.440263 0.0032 BFGS: 141 18:44:49 -306.440259 0.0019 BFGS: 142 18:44:50 -306.440253 0.0016 BFGS: 143 18:44:51 -306.440247 0.0028 BFGS: 144 18:44:52 -306.440237 0.0032 BFGS: 145 18:44:53 -306.440226 0.0022 BFGS: 146 18:44:54 -306.440220 0.0017 BFGS: 147 18:44:55 -306.440217 0.0016 BFGS: 148 18:44:56 -306.440212 0.0020 BFGS: 149 18:44:57 -306.440204 0.0021 BFGS: 150 18:44:58 -306.440195 0.0013 BFGS: 151 18:44:59 -306.440189 0.0012 BFGS: 152 18:45:00 -306.440186 0.0010 BFGS: 153 18:45:01 -306.440184 0.0013 BFGS: 154 18:45:02 -306.440183 0.0010 BFGS: 155 18:45:03 -306.440182 0.0005 BFGS: 156 18:45:04 -306.440183 0.0005 BFGS: 157 18:45:05 -306.440182 0.0005 BFGS: 158 18:45:05 -306.440182 0.0007 BFGS: 159 18:45:06 -306.440181 0.0005 BFGS: 160 18:45:07 -306.440181 0.0004 BFGS: 161 18:45:08 -306.440181 0.0003 BFGS: 162 18:45:10 -306.440180 0.0004 BFGS: 163 18:45:11 -306.440180 0.0004 BFGS: 164 18:45:11 -306.440180 0.0003 BFGS: 165 18:45:12 -306.440179 0.0003 BFGS: 166 18:45:13 -306.440179 0.0003 BFGS: 167 18:45:14 -306.440179 0.0003 BFGS: 168 18:45:15 -306.440177 0.0003 BFGS: 169 18:45:16 -306.440176 0.0003 BFGS: 170 18:45:17 -306.440175 0.0003 BFGS: 171 18:45:18 -306.440175 0.0003 BFGS: 172 18:45:19 -306.440174 0.0003 BFGS: 173 18:45:21 -306.440173 0.0003 BFGS: 174 18:45:21 -306.440172 0.0003 BFGS: 175 18:45:22 -306.440172 0.0003 BFGS: 176 18:45:23 -306.440172 0.0003 BFGS: 177 18:45:24 -306.440172 0.0003 BFGS: 178 18:45:26 -306.440171 0.0003 BFGS: 179 18:45:28 -306.440171 0.0003 BFGS: 180 18:45:28 -306.440170 0.0003 BFGS: 181 18:45:30 -306.440170 0.0003 BFGS: 182 18:45:31 -306.440169 0.0002 BFGS: 183 18:45:33 -306.440169 0.0002 BFGS: 184 18:45:34 -306.440169 0.0002 BFGS: 185 18:45:35 -306.440169 0.0002 BFGS: 186 18:45:37 -306.440169 0.0002 BFGS: 187 18:45:39 -306.440169 0.0002 BFGS: 188 18:45:40 -306.440168 0.0002 BFGS: 189 18:45:42 -306.440168 0.0002 BFGS: 190 18:45:45 -306.440169 0.0002 BFGS: 191 18:45:47 -306.440169 0.0002 BFGS: 192 18:45:48 -306.440169 0.0001 BFGS: 193 18:45:50 -306.440169 0.0001 BFGS: 194 18:45:51 -306.440169 0.0001 BFGS: 195 18:45:52 -306.440169 0.0001 BFGS: 196 18:45:53 -306.440170 0.0001 BFGS: 197 18:45:54 -306.440170 0.0001 BFGS: 198 18:45:55 -306.440170 0.0001 BFGS: 199 18:45:56 -306.440170 0.0001 BFGS: 200 18:45:57 -306.440171 0.0001 BFGS: 201 18:45:58 -306.440171 0.0001 BFGS: 202 18:45:59 -306.440172 0.0001 BFGS: 203 18:46:01 -306.440172 0.0001 BFGS: 204 18:46:02 -306.440172 0.0001 BFGS: 205 18:46:03 -306.440172 0.0001 BFGS: 206 18:46:04 -306.440172 0.0000 BFGS: 207 18:46:06 -306.440172 0.0001 BFGS: 208 18:46:07 -306.440173 0.0001 BFGS: 209 18:46:08 -306.440173 0.0001 BFGS: 210 18:46:09 -306.440173 0.0001 BFGS: 211 18:46:10 -306.440173 0.0001 BFGS: 212 18:46:12 -306.440173 0.0000 BFGS: 213 18:46:13 -306.440173 0.0000 BFGS: 214 18:46:14 -306.440174 0.0001 BFGS: 215 18:46:15 -306.440174 0.0001 BFGS: 216 18:46:16 -306.440174 0.0000 BFGS: 217 18:46:17 -306.440174 0.0000 BFGS: 218 18:46:18 -306.440177 0.0002 BFGS: 219 18:46:19 -306.440175 0.0001 BFGS: 220 18:46:20 -306.440175 0.0000 BFGS: 221 18:46:21 -306.440175 0.0000 BFGS: 222 18:46:22 -306.440175 0.0000 BFGS: 223 18:46:23 -306.440175 0.0000 BFGS: 224 18:46:24 -306.440175 0.0000 BFGS: 225 18:46:25 -306.440175 0.0000 BFGS: 226 18:46:26 -306.440175 0.0000 BFGS: 227 18:46:27 -306.440175 0.0000 BFGS: 228 18:46:28 -306.440175 0.0000 BFGS: 229 18:46:29 -306.440175 0.0000 BFGS: 230 18:46:30 -306.440176 0.0001 BFGS: 231 18:46:31 -306.440175 0.0000 BFGS: 232 18:46:32 -306.440175 0.0000 BFGS: 233 18:46:33 -306.440175 0.0000 BFGS: 234 18:46:34 -306.440175 0.0000 BFGS: 235 18:46:36 -306.440175 0.0000 BFGS: 236 18:46:36 -306.440175 0.0000 BFGS: 237 18:46:37 -306.440175 0.0000 BFGS: 238 18:46:39 -306.440175 0.0000 BFGS: 239 18:46:40 -306.440175 0.0000 BFGS: 240 18:46:41 -306.440175 0.0000 BFGS: 241 18:46:43 -306.440175 0.0000 BFGS: 242 18:46:44 -306.440175 0.0000 BFGS: 243 18:46:45 -306.440175 0.0000 BFGS: 244 18:46:46 -306.440175 0.0000 BFGS: 245 18:46:48 -306.440175 0.0000 BFGS: 246 18:46:49 -306.440175 0.0000 BFGS: 247 18:46:49 -306.440175 0.0000 BFGS: 248 18:46:50 -306.440175 0.0000 BFGS: 249 18:46:51 -306.440175 0.0000 BFGS: 250 18:46:52 -306.440175 0.0000 BFGS: 251 18:46:53 -306.440175 0.0000 BFGS: 252 18:46:54 -306.440175 0.0000 BFGS: 253 18:46:55 -306.440175 0.0000 BFGS: 254 18:46:56 -306.440175 0.0000 BFGS: 255 18:46:57 -306.440175 0.0000 BFGS: 256 18:46:58 -306.440175 0.0000 BFGS: 257 18:46:59 -306.440175 0.0000 BFGS: 258 18:47:01 -306.440175 0.0000 BFGS: 259 18:47:02 -306.440175 0.0000 BFGS: 260 18:47:03 -306.440175 0.0000 BFGS: 261 18:47:05 -306.440175 0.0000 BFGS: 262 18:47:06 -306.440175 0.0000 BFGS: 263 18:47:06 -306.440175 0.0000 BFGS: 264 18:47:06 -306.440175 0.0000 BFGS: 265 18:47:07 -306.440175 0.0000 BFGS: 266 18:47:08 -306.440175 0.0000 BFGS: 267 18:47:09 -306.440175 0.0000 BFGS: 268 18:47:09 -306.440175 0.0000 BFGS: 269 18:47:10 -306.440175 0.0000 BFGS: 270 18:47:11 -306.440175 0.0000 BFGS: 271 18:47:12 -306.440175 0.0000 BFGS: 272 18:47:12 -306.440175 0.0000 BFGS: 273 18:47:13 -306.440175 0.0000 BFGS: 274 18:47:14 -306.440175 0.0000 BFGS: 275 18:47:14 -306.440175 0.0000 BFGS: 276 18:47:15 -306.440175 0.0000 BFGS: 277 18:47:16 -306.440175 0.0000 BFGS: 278 18:47:16 -306.440175 0.0000 BFGS: 279 18:47:17 -306.440175 0.0000 BFGS: 280 18:47:19 -306.440175 0.0000 BFGS: 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20:58:25 -306.440175 0.0000 BFGS: 9995 20:58:26 -306.440175 0.0000 BFGS: 9996 20:58:28 -306.440175 0.0000 BFGS: 9997 20:58:28 -306.440175 0.0000 BFGS: 9998 20:58:29 -306.440175 0.0000 BFGS: 9999 20:58:29 -306.440175 0.0000 BFGS: 10000 20:58:30 -306.440175 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.000475196775457e-06 eV/Angstrom Maximum stress component: 7.121111078640264e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', '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'] basis = [[1.90279641e-01 2.16584186e-01 5.00505487e-01] [8.09720359e-01 7.83415814e-01 4.99494513e-01] [8.94874784e-01 4.79731128e-01 2.87248487e-01] [1.05125216e-01 5.20268872e-01 7.12751513e-01] [5.40728450e-01 5.64035986e-02 3.26899030e-01] [4.59271550e-01 9.43596401e-01 6.73100970e-01] [3.34505055e-01 1.91314734e-01 8.80972790e-01] [6.65494945e-01 8.08685266e-01 1.19027210e-01] [5.91240572e-01 4.75690408e-01 6.99803056e-01] [4.08759428e-01 5.24309592e-01 3.00196944e-01] [6.34791453e-02 1.82545193e-01 1.12399995e-01] [9.36520855e-01 8.17454807e-01 8.87600005e-01] [9.56217854e-02 4.95687170e-02 3.11077650e-01] [9.04378215e-01 9.50431283e-01 6.88922350e-01] [7.33292266e-02 8.62452630e-02 6.87802677e-01] [9.26670773e-01 9.13754737e-01 3.12197323e-01] [4.38704084e-05 1.55239906e-01 9.07835023e-01] [9.99956130e-01 8.44760094e-01 9.21649767e-02] [1.15116272e-01 5.17132650e-01 1.69237645e-01] [8.84883728e-01 4.82867350e-01 8.30762355e-01] [8.40713233e-01 4.71858141e-01 5.95110652e-01] [1.59286767e-01 5.28141859e-01 4.04889348e-01] [6.62167197e-01 4.19119971e-01 3.95726685e-01] [3.37832803e-01 5.80880029e-01 6.04273315e-01] [7.32147353e-01 3.15955826e-01 9.95860418e-01] [2.67852647e-01 6.84044174e-01 4.13958172e-03] [5.15571840e-01 2.08356757e-01 5.40831235e-01] [4.84428160e-01 7.91643243e-01 4.59168765e-01] [1.97634137e-01 1.78298554e-01 6.85827889e-01] [8.02365863e-01 8.21701446e-01 3.14172111e-01] [8.56001018e-01 1.56463547e-01 4.72494452e-01] [1.43998982e-01 8.43536453e-01 5.27505548e-01] [2.04536776e-01 1.60145165e-01 3.15334168e-01] [7.95463224e-01 8.39854835e-01 6.84665832e-01] [7.49326698e-01 1.60583626e-01 1.80120623e-01] [2.50673302e-01 8.39416374e-01 8.19879377e-01] [6.25529307e-01 1.72640780e-01 8.00454580e-01] [3.74470693e-01 8.27359220e-01 1.99545420e-01] [3.81996845e-01 1.84105806e-01 6.22080266e-02] [6.18003155e-01 8.15894194e-01 9.37791973e-01] [6.16902291e-01 4.81864719e-01 1.66962382e-01] [3.83097709e-01 5.18135281e-01 8.33037618e-01] [6.15587322e-01 2.84707557e-01 1.00387936e-01] [3.84412678e-01 7.15292443e-01 8.99612064e-01] [8.17110814e-01 2.79917065e-01 8.83854531e-01] [1.82889186e-01 7.20082935e-01 1.16145469e-01] [7.24817921e-01 3.15622748e-01 5.04502519e-01] [2.75182079e-01 6.84377252e-01 4.95497481e-01]] cellpar = Cell([[6.68398387414182, -0.0956175264275147, -0.02259162253994675], [-1.0561237484198103, 6.9920365270795966, -0.02047497017885169], [-1.709062460594213, -0.45635595540292606, 12.553987377069262]]) forces = [[-1.16822304e-07 -1.90302468e-06 3.17892113e-07] [ 1.16822304e-07 1.90302468e-06 -3.17892113e-07] [ 1.61054134e-08 1.27644575e-06 8.20543530e-06] [-1.61054134e-08 -1.27644575e-06 -8.20543530e-06] [ 5.26820135e-07 -6.00855579e-07 7.11835068e-06] [-5.26820135e-07 6.00855579e-07 -7.11835068e-06] [ 5.41212637e-07 2.58343571e-06 -9.00047520e-06] [-5.41212637e-07 -2.58343571e-06 9.00047520e-06] [-5.72153402e-07 -8.38051336e-07 -6.75401068e-06] [ 5.72153402e-07 8.38051336e-07 6.75401068e-06] [-9.47985010e-07 2.01273577e-06 6.73713081e-06] [ 9.47985010e-07 -2.01273577e-06 -6.73713081e-06] [ 5.82401587e-07 -5.31544150e-07 1.05339175e-06] [-5.82401587e-07 5.31544150e-07 -1.05339175e-06] [-5.53298123e-08 -1.30730155e-06 -1.37186747e-06] [ 5.53298123e-08 1.30730155e-06 1.37186747e-06] [ 7.43601423e-07 -2.62754516e-06 4.08427465e-06] [-7.43601423e-07 2.62754516e-06 -4.08427465e-06] [-1.42229415e-06 -3.37304919e-06 -1.83792541e-06] [ 1.42229415e-06 3.37304919e-06 1.83792541e-06] [-3.24362466e-07 1.20692778e-06 6.00821458e-06] [ 3.24362466e-07 -1.20692778e-06 -6.00821458e-06] [ 4.69124438e-07 2.56938539e-06 -4.80282268e-06] [-4.69124438e-07 -2.56938539e-06 4.80282268e-06] [-3.31987457e-06 -1.22158191e-06 5.90484705e-06] [ 3.31987457e-06 1.22158191e-06 -5.90484705e-06] [-1.26465534e-06 1.56305051e-06 1.24253845e-06] [ 1.26465534e-06 -1.56305051e-06 -1.24253845e-06] [ 1.27044782e-06 1.79667907e-06 3.51971146e-06] [-1.27044782e-06 -1.79667907e-06 -3.51971146e-06] [ 1.94433304e-06 1.48731840e-07 -4.41704175e-07] [-1.94433304e-06 -1.48731840e-07 4.41704175e-07] [-1.18576867e-06 -2.53738263e-07 -5.28374607e-06] [ 1.18576867e-06 2.53738263e-07 5.28374607e-06] [-1.28184838e-06 3.82737016e-06 -8.15712971e-06] [ 1.28184838e-06 -3.82737016e-06 8.15712971e-06] [-9.80358085e-07 -1.24389108e-06 3.65724871e-06] [ 9.80358085e-07 1.24389108e-06 -3.65724871e-06] [ 3.33019291e-06 7.45104425e-07 -4.09650622e-07] [-3.33019291e-06 -7.45104425e-07 4.09650622e-07] [ 2.17972691e-06 -5.04922148e-06 -3.81928555e-06] [-2.17972691e-06 5.04922148e-06 3.81928555e-06] [-5.15632152e-07 2.98968763e-06 5.21069853e-06] [ 5.15632152e-07 -2.98968763e-06 -5.21069853e-06] [-1.76063803e-06 2.62001939e-06 -6.27162901e-06] [ 1.76063803e-06 -2.62001939e-06 6.27162901e-06] [ 1.18983457e-06 -1.02766125e-06 -1.84664903e-07] [-1.18983457e-06 1.02766125e-06 1.84664903e-07]] stress = [-1.24223653e-08 3.80644674e-08 3.23501883e-08 -2.22485153e-08 6.43227679e-08 7.12111108e-08] energy per atom = -6.28885814212519 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0