element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A6B6C13D2_hP54_143_4d_4d_ab8d_2a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1079', '0.74669318', '0.24743282', '0.46769015', '0.027426556', '0.49370343', '0.27383318', '0.71355184', '0.32973734', '0.37862642', '0.49910242', '0.70857813', '0.70839953', '0.74848209', '0.71211552', '0.71602626', '0.24193526', '0.33321892', '0.37515853', '0.99250037', '0.84136616', '0.51437753', '0.24694019', '0.84610762', '0.33783476', '0.4928502', '0.82925431', '0.33057348', '0.99661955', '0.83315892', '0.49578682', '0.74271748', '0.26253695', '0.48577163', '0.22273078', '0.26484408', '0.48652805', '0.76498404', '0.81980297', '0.88891664', '0.97573891', '0.81915581', '0.88948138', '0.51877947', '0.88173756', '0.62430713', '0.2515668', '0.87102586', '0.60522285', '0.73951792', '0.59903251', '0.53800646', '0.0015689828', '0.59164684', '0.54766064', '0.48968901'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.71195975 0.71555575 0.49910242] [0.04173286 0.66648807 0.74848209] [0.04935959 0.67057741 0.24193526] [0.70849186 0.70860628 0.99250037] [0.84771086 0.33967804 0.24694019] [0.67116809 0.15839381 0.4928502 ] [0.66390681 0.16798584 0.99661955] [0.82912015 0.32929457 0.74271748] [0.33333333 0.66666667 0.24743282] [0. 0. 0.49370343] [0.81910496 0.88990135 0.22273078] [0.81986138 0.88835064 0.76498404] [0.22224997 0.73578034 0.97573891] [0.22281471 0.73699224 0.51877947] [0.95764046 0.40923624 0.2515668 ] [0.93855618 0.40086366 0.73951792] [0.87133979 0.60564062 0.00156898] [0.88099397 0.62268047 0.48968901] [0.33333333 0.66666667 0.46769015] [0.33333333 0.66666667 0.02742656] [0. 0. 0.27383318] [0. 0. 0.71355184]] spacegroup = 143 cell = [[10.1079, 0, 0], [-5.05395, 8.7536981789127, 0], [0, 0, 7.5475]] ========================================= Step Time Energy fmax BFGS: 0 14:04:58 -308.337484 1.5990 BFGS: 1 14:04:59 -308.788606 0.6950 BFGS: 2 14:04:59 -308.929369 0.4795 BFGS: 3 14:04:59 -309.040879 0.5844 BFGS: 4 14:05:00 -309.200329 0.6905 BFGS: 5 14:05:00 -309.329101 0.6243 BFGS: 6 14:05:01 -309.444749 0.3861 BFGS: 7 14:05:01 -309.499300 0.2092 BFGS: 8 14:05:02 -309.520799 0.1869 BFGS: 9 14:05:02 -309.540832 0.1899 BFGS: 10 14:05:02 -309.569313 0.1830 BFGS: 11 14:05:02 -309.650823 0.2357 BFGS: 12 14:05:03 -309.671814 0.2763 BFGS: 13 14:05:03 -309.688524 0.2600 BFGS: 14 14:05:04 -309.763019 0.2535 BFGS: 15 14:05:04 -309.787983 0.2151 BFGS: 16 14:05:04 -309.808456 0.0954 BFGS: 17 14:05:04 -309.811692 0.0793 BFGS: 18 14:05:05 -309.817160 0.0872 BFGS: 19 14:05:05 -309.829904 0.1409 BFGS: 20 14:05:05 -309.845881 0.2271 BFGS: 21 14:05:06 -309.853893 0.1840 BFGS: 22 14:05:06 -309.860774 0.0750 BFGS: 23 14:05:06 -309.863517 0.0770 BFGS: 24 14:05:07 -309.875132 0.1149 BFGS: 25 14:05:07 -309.885037 0.1421 BFGS: 26 14:05:07 -309.891554 0.1030 BFGS: 27 14:05:08 -309.894323 0.0716 BFGS: 28 14:05:08 -309.896887 0.0739 BFGS: 29 14:05:08 -309.900092 0.0846 BFGS: 30 14:05:09 -309.903086 0.0850 BFGS: 31 14:05:09 -309.904799 0.0533 BFGS: 32 14:05:09 -309.905737 0.0427 BFGS: 33 14:05:10 -309.906754 0.0635 BFGS: 34 14:05:10 -309.908254 0.0677 BFGS: 35 14:05:10 -309.909882 0.0649 BFGS: 36 14:05:11 -309.911063 0.0437 BFGS: 37 14:05:11 -309.911781 0.0345 BFGS: 38 14:05:12 -309.912470 0.0545 BFGS: 39 14:05:12 -309.913428 0.0605 BFGS: 40 14:05:13 -309.914507 0.0544 BFGS: 41 14:05:13 -309.915335 0.0376 BFGS: 42 14:05:13 -309.915856 0.0290 BFGS: 43 14:05:14 -309.916345 0.0419 BFGS: 44 14:05:14 -309.917093 0.0542 BFGS: 45 14:05:14 -309.918185 0.0568 BFGS: 46 14:05:15 -309.919367 0.0442 BFGS: 47 14:05:15 -309.920237 0.0354 BFGS: 48 14:05:15 -309.920851 0.0364 BFGS: 49 14:05:15 -309.921539 0.0369 BFGS: 50 14:05:16 -309.922483 0.0485 BFGS: 51 14:05:16 -309.923446 0.0422 BFGS: 52 14:05:16 -309.924062 0.0236 BFGS: 53 14:05:16 -309.924379 0.0216 BFGS: 54 14:05:16 -309.924708 0.0237 BFGS: 55 14:05:17 -309.925350 0.0440 BFGS: 56 14:05:17 -309.926495 0.0635 BFGS: 57 14:05:17 -309.928044 0.0616 BFGS: 58 14:05:18 -309.929360 0.0427 BFGS: 59 14:05:18 -309.930165 0.0386 BFGS: 60 14:05:19 -309.930892 0.0326 BFGS: 61 14:05:19 -309.931993 0.0539 BFGS: 62 14:05:19 -309.933464 0.0558 BFGS: 63 14:05:20 -309.934629 0.0301 BFGS: 64 14:05:20 -309.935145 0.0229 BFGS: 65 14:05:20 -309.935352 0.0185 BFGS: 66 14:05:20 -309.935602 0.0240 BFGS: 67 14:05:20 -309.935894 0.0244 BFGS: 68 14:05:21 -309.936178 0.0189 BFGS: 69 14:05:21 -309.936322 0.0182 BFGS: 70 14:05:21 -309.936462 0.0176 BFGS: 71 14:05:21 -309.936618 0.0198 BFGS: 72 14:05:21 -309.936850 0.0224 BFGS: 73 14:05:21 -309.936999 0.0157 BFGS: 74 14:05:21 -309.937080 0.0138 BFGS: 75 14:05:21 -309.937093 0.0136 BFGS: 76 14:05:22 -309.937132 0.0133 BFGS: 77 14:05:22 -309.937177 0.0127 BFGS: 78 14:05:22 -309.937246 0.0119 BFGS: 79 14:05:22 -309.937300 0.0115 BFGS: 80 14:05:23 -309.937365 0.0108 BFGS: 81 14:05:23 -309.937446 0.0103 BFGS: 82 14:05:24 -309.937552 0.0113 BFGS: 83 14:05:24 -309.937623 0.0116 BFGS: 84 14:05:24 -309.937634 0.0100 BFGS: 85 14:05:25 -309.937628 0.0088 BFGS: 86 14:05:25 -309.937639 0.0087 BFGS: 87 14:05:25 -309.937677 0.0085 BFGS: 88 14:05:26 -309.937760 0.0090 BFGS: 89 14:05:26 -309.937876 0.0127 BFGS: 90 14:05:26 -309.937991 0.0147 BFGS: 91 14:05:26 -309.938092 0.0135 BFGS: 92 14:05:27 -309.938196 0.0102 BFGS: 93 14:05:27 -309.938303 0.0074 BFGS: 94 14:05:27 -309.938373 0.0079 BFGS: 95 14:05:28 -309.938389 0.0085 BFGS: 96 14:05:28 -309.938391 0.0081 BFGS: 97 14:05:29 -309.938399 0.0072 BFGS: 98 14:05:29 -309.938429 0.0073 BFGS: 99 14:05:29 -309.938489 0.0107 BFGS: 100 14:05:30 -309.938572 0.0149 BFGS: 101 14:05:30 -309.938666 0.0155 BFGS: 102 14:05:31 -309.938790 0.0182 BFGS: 103 14:05:31 -309.938975 0.0202 BFGS: 104 14:05:31 -309.939207 0.0198 BFGS: 105 14:05:32 -309.939408 0.0256 BFGS: 106 14:05:32 -309.939574 0.0320 BFGS: 107 14:05:32 -309.939769 0.0296 BFGS: 108 14:05:33 -309.940067 0.0210 BFGS: 109 14:05:33 -309.940330 0.0175 BFGS: 110 14:05:34 -309.940579 0.0171 BFGS: 111 14:05:34 -309.940704 0.0156 BFGS: 112 14:05:34 -309.940776 0.0146 BFGS: 113 14:05:35 -309.940862 0.0130 BFGS: 114 14:05:35 -309.940977 0.0107 BFGS: 115 14:05:36 -309.941087 0.0132 BFGS: 116 14:05:36 -309.941159 0.0163 BFGS: 117 14:05:36 -309.941260 0.0162 BFGS: 118 14:05:37 -309.941433 0.0186 BFGS: 119 14:05:37 -309.941700 0.0170 BFGS: 120 14:05:38 -309.941947 0.0712 BFGS: 121 14:05:38 -309.942007 0.0282 BFGS: 122 14:05:39 -309.942188 0.0249 BFGS: 123 14:05:39 -309.942199 0.0273 BFGS: 124 14:05:40 -309.942279 0.0082 BFGS: 125 14:05:40 -309.942348 0.0188 BFGS: 126 14:05:41 -309.942440 0.0363 BFGS: 127 14:05:41 -309.942549 0.0359 BFGS: 128 14:05:42 -309.942694 0.0255 BFGS: 129 14:05:42 -309.942875 0.0116 BFGS: 130 14:05:43 -309.943109 0.0221 BFGS: 131 14:05:43 -309.943431 0.0465 BFGS: 132 14:05:44 -309.943930 0.0587 BFGS: 133 14:05:44 -309.944587 0.0499 BFGS: 134 14:05:45 -309.945091 0.0340 BFGS: 135 14:05:45 -309.945945 0.0702 BFGS: 136 14:05:46 -309.946305 0.1538 BFGS: 137 14:05:46 -309.947588 0.1178 BFGS: 138 14:05:47 -309.950062 0.0734 BFGS: 139 14:05:47 -309.952222 0.0390 BFGS: 140 14:05:47 -309.954153 0.0390 BFGS: 141 14:05:48 -309.955884 0.0450 BFGS: 142 14:05:48 -309.957329 0.0551 BFGS: 143 14:05:49 -309.958836 0.0521 BFGS: 144 14:05:49 -309.960570 0.0471 BFGS: 145 14:05:50 -309.963560 0.0551 BFGS: 146 14:05:50 -309.965067 0.1298 BFGS: 147 14:05:51 -309.966257 0.0384 BFGS: 148 14:05:51 -309.966677 0.0266 BFGS: 149 14:05:52 -309.967050 0.0267 BFGS: 150 14:05:52 -309.967496 0.0467 BFGS: 151 14:05:52 -309.968154 0.0652 BFGS: 152 14:05:53 -309.968641 0.0504 BFGS: 153 14:05:53 -309.968855 0.0208 BFGS: 154 14:05:54 -309.968960 0.0136 BFGS: 155 14:05:54 -309.969067 0.0113 BFGS: 156 14:05:55 -309.969198 0.0171 BFGS: 157 14:05:55 -309.969334 0.0133 BFGS: 158 14:05:56 -309.969395 0.0089 BFGS: 159 14:05:56 -309.969448 0.0077 BFGS: 160 14:05:57 -309.969473 0.0066 BFGS: 161 14:05:57 -309.969525 0.0055 BFGS: 162 14:05:58 -309.969573 0.0057 BFGS: 163 14:05:58 -309.969631 0.0072 BFGS: 164 14:05:59 -309.969652 0.0075 BFGS: 165 14:05:59 -309.969664 0.0068 BFGS: 166 14:06:00 -309.969665 0.0054 BFGS: 167 14:06:00 -309.969674 0.0043 BFGS: 168 14:06:01 -309.969686 0.0046 BFGS: 169 14:06:01 -309.969705 0.0035 BFGS: 170 14:06:02 -309.969718 0.0031 BFGS: 171 14:06:02 -309.969728 0.0027 BFGS: 172 14:06:03 -309.969734 0.0023 BFGS: 173 14:06:03 -309.969739 0.0021 BFGS: 174 14:06:04 -309.969737 0.0018 BFGS: 175 14:06:04 -309.969734 0.0018 BFGS: 176 14:06:04 -309.969731 0.0020 BFGS: 177 14:06:05 -309.969731 0.0027 BFGS: 178 14:06:05 -309.969737 0.0032 BFGS: 179 14:06:06 -309.969756 0.0032 BFGS: 180 14:06:06 -309.969787 0.0044 BFGS: 181 14:06:07 -309.969815 0.0046 BFGS: 182 14:06:07 -309.969831 0.0039 BFGS: 183 14:06:08 -309.969841 0.0028 BFGS: 184 14:06:08 -309.969849 0.0022 BFGS: 185 14:06:09 -309.969850 0.0023 BFGS: 186 14:06:09 -309.969846 0.0021 BFGS: 187 14:06:10 -309.969842 0.0019 BFGS: 188 14:06:10 -309.969838 0.0020 BFGS: 189 14:06:11 -309.969835 0.0020 BFGS: 190 14:06:11 -309.969833 0.0016 BFGS: 191 14:06:11 -309.969836 0.0009 BFGS: 192 14:06:12 -309.969839 0.0006 BFGS: 193 14:06:13 -309.969841 0.0006 BFGS: 194 14:06:13 -309.969842 0.0005 BFGS: 195 14:06:14 -309.969845 0.0006 BFGS: 196 14:06:14 -309.969848 0.0006 BFGS: 197 14:06:15 -309.969850 0.0006 BFGS: 198 14:06:15 -309.969849 0.0005 BFGS: 199 14:06:16 -309.969848 0.0003 BFGS: 200 14:06:16 -309.969847 0.0004 BFGS: 201 14:06:17 -309.969846 0.0004 BFGS: 202 14:06:17 -309.969847 0.0003 BFGS: 203 14:06:17 -309.969849 0.0003 BFGS: 204 14:06:18 -309.969850 0.0002 BFGS: 205 14:06:18 -309.969851 0.0002 BFGS: 206 14:06:19 -309.969852 0.0002 BFGS: 207 14:06:19 -309.969852 0.0003 BFGS: 208 14:06:19 -309.969852 0.0004 BFGS: 209 14:06:20 -309.969850 0.0003 BFGS: 210 14:06:20 -309.969849 0.0002 BFGS: 211 14:06:21 -309.969849 0.0002 BFGS: 212 14:06:21 -309.969848 0.0002 BFGS: 213 14:06:22 -309.969849 0.0002 BFGS: 214 14:06:22 -309.969850 0.0002 BFGS: 215 14:06:23 -309.969851 0.0001 BFGS: 216 14:06:23 -309.969851 0.0001 BFGS: 217 14:06:23 -309.969852 0.0001 BFGS: 218 14:06:24 -309.969852 0.0002 BFGS: 219 14:06:24 -309.969852 0.0002 BFGS: 220 14:06:25 -309.969850 0.0002 BFGS: 221 14:06:25 -309.969849 0.0001 BFGS: 222 14:06:26 -309.969848 0.0001 BFGS: 223 14:06:26 -309.969848 0.0001 BFGS: 224 14:06:27 -309.969848 0.0000 BFGS: 225 14:06:27 -309.969848 0.0000 BFGS: 226 14:06:27 -309.969848 0.0000 BFGS: 227 14:06:28 -309.969848 0.0000 BFGS: 228 14:06:28 -309.969848 0.0000 BFGS: 229 14:06:29 -309.969848 0.0000 BFGS: 230 14:06:29 -309.969848 0.0000 BFGS: 231 14:06:29 -309.969848 0.0000 BFGS: 232 14:06:30 -309.969848 0.0000 BFGS: 233 14:06:30 -309.969848 0.0000 BFGS: 234 14:06:31 -309.969848 0.0000 BFGS: 235 14:06:31 -309.969848 0.0000 BFGS: 236 14:06:32 -309.969848 0.0000 BFGS: 237 14:06:32 -309.969848 0.0000 BFGS: 238 14:06:32 -309.969848 0.0000 BFGS: 239 14:06:33 -309.969848 0.0000 BFGS: 240 14:06:33 -309.969848 0.0000 BFGS: 241 14:06:33 -309.969848 0.0000 BFGS: 242 14:06:34 -309.969848 0.0000 BFGS: 243 14:06:34 -309.969848 0.0000 BFGS: 244 14:06:35 -309.969848 0.0000 BFGS: 245 14:06:35 -309.969848 0.0000 BFGS: 246 14:06:36 -309.969848 0.0000 Minimization converged after 246 steps. Maximum force component: 6.231320297139397e-09 eV/Angstrom Maximum stress component: 2.1492750927697887e-10 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', 'H', 'H', 'H', 'H', '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'] basis = [[7.23632634e-01 7.19920792e-01 5.03186608e-01] [2.80079208e-01 3.71185250e-03 5.03186608e-01] [9.96288147e-01 2.76367366e-01 5.03186608e-01] [4.72999478e-02 6.60614219e-01 7.54725084e-01] [3.39385781e-01 3.86685738e-01 7.54725084e-01] [6.13314262e-01 9.52700052e-01 7.54725084e-01] [5.35462612e-02 6.63929804e-01 2.48728703e-01] [3.36070196e-01 3.89616467e-01 2.48728703e-01] [6.10383533e-01 9.46453739e-01 2.48728703e-01] [7.17488948e-01 7.11885074e-01 9.99516656e-01] [2.88114926e-01 5.60388414e-03 9.99516656e-01] [9.94396116e-01 2.82511052e-01 9.99516656e-01] [8.36695309e-01 3.56851734e-01 2.34282568e-01] [6.43148266e-01 4.79843585e-01 2.34282568e-01] [5.20156415e-01 1.63304691e-01 2.34282568e-01] [6.88811852e-01 1.86318156e-01 4.81165122e-01] [8.13681844e-01 5.02493705e-01 4.81165122e-01] [4.97506295e-01 3.11188148e-01 4.81165122e-01] [6.86108623e-01 1.94883799e-01 9.84673087e-01] [8.05116201e-01 4.91224834e-01 9.84673087e-01] [5.08775166e-01 3.13891377e-01 9.84673087e-01] [8.25796136e-01 3.52715764e-01 7.29363782e-01] [6.47284236e-01 4.73080382e-01 7.29363782e-01] [5.26919618e-01 1.74203864e-01 7.29363782e-01] [3.33333330e-01 6.66666670e-01 2.58302441e-01] [9.99999997e-01 3.33333318e-09 5.08760310e-01] [8.16794902e-01 8.96113723e-01 2.39549496e-01] [1.03886277e-01 9.20681189e-01 2.39549496e-01] [7.93188111e-02 1.83205098e-01 2.39549496e-01] [8.19086841e-01 8.90537941e-01 7.80879154e-01] [1.09462059e-01 9.28548910e-01 7.80879154e-01] [7.14510897e-02 1.80913159e-01 7.80879154e-01] [2.23085535e-01 7.37450335e-01 9.86734690e-01] [2.62549665e-01 4.85635210e-01 9.86734690e-01] [5.14364790e-01 7.76914465e-01 9.86734690e-01] [2.27448868e-01 7.43487119e-01 5.28860213e-01] [2.56512881e-01 4.83961759e-01 5.28860213e-01] [5.16038241e-01 7.72551132e-01 5.28860213e-01] [9.46258326e-01 4.02345818e-01 2.33643264e-01] [5.97654182e-01 5.43912519e-01 2.33643264e-01] [4.56087481e-01 5.37416736e-02 2.33643264e-01] [9.35456963e-01 4.00011839e-01 7.29296472e-01] [5.99988161e-01 5.35445134e-01 7.29296472e-01] [4.64554866e-01 6.45430369e-02 7.29296472e-01] [8.67362346e-01 6.00903862e-01 9.84686891e-01] [3.99096138e-01 2.66458494e-01 9.84686891e-01] [7.33541506e-01 1.32637654e-01 9.84686891e-01] [8.77207552e-01 6.12089269e-01 4.80638715e-01] [3.87910731e-01 2.65118292e-01 4.80638715e-01] [7.34881708e-01 1.22792448e-01 4.80638715e-01] [3.33333330e-01 6.66666670e-01 4.72618748e-01] [3.33333330e-01 6.66666670e-01 4.39627541e-02] [9.99999997e-01 3.33333318e-09 2.94404053e-01] [9.99999997e-01 3.33333318e-09 7.22968571e-01]] cellpar = Cell([[9.88548208877128, 8.479903441874253e-13, 4.0683095576207465e-39], [-4.942741044386376, 8.561078617531587, 8.836964905298393e-38], [3.046570229299551e-39, 1.3743012899201942e-36, 7.57023612284989]]) forces = [[ 1.39824886e-09 1.84700408e-09 2.83395848e-09] [-2.29867688e-09 2.87416998e-10 2.83395848e-09] [ 9.00428021e-10 -2.13442108e-09 2.83395848e-09] [ 4.75109379e-10 3.05014712e-09 -2.27588993e-09] [-2.87905958e-09 -1.11361677e-09 -2.27588993e-09] [ 2.40395021e-09 -1.93653035e-09 -2.27588993e-09] [-7.10988678e-10 1.30085056e-10 8.16271403e-10] [ 2.42837376e-10 -6.80776785e-10 8.16271403e-10] [ 4.68151302e-10 5.50691729e-10 8.16271403e-10] [-5.65994046e-10 1.01469101e-09 -6.23132030e-09] [-5.95751168e-10 -9.97510727e-10 -6.23132030e-09] [ 1.16174521e-09 -1.71802827e-11 -6.23132030e-09] [-2.52561996e-11 -7.15906863e-10 1.73330171e-09] [ 6.32621630e-10 3.36080921e-10 1.73330171e-09] [-6.07365431e-10 3.79825942e-10 1.73330171e-09] [-2.04344255e-10 1.36985878e-09 4.43398645e-09] [-1.08416037e-09 -8.61896705e-10 4.43398645e-09] [ 1.28850463e-09 -5.07962073e-10 4.43398645e-09] [-1.88477337e-09 -5.38165909e-10 -5.29696010e-10] [ 1.40845203e-09 -1.36317866e-09 -5.29696010e-10] [ 4.76321335e-10 1.90134457e-09 -5.29696010e-10] [-1.52180049e-09 -1.37246621e-09 -4.49092781e-09] [ 1.94949085e-09 -6.31684773e-10 -4.49092781e-09] [-4.27690365e-10 2.00415099e-09 -4.49092781e-09] [ 1.90153383e-48 8.57777828e-46 4.72500517e-09] [-1.83541168e-48 -8.27950270e-46 -4.56070229e-09] [ 4.28267640e-10 -2.85619582e-09 -4.09249032e-09] [ 2.25940432e-09 1.79898857e-09 -4.09249032e-09] [-2.68767196e-09 1.05720726e-09 -4.09249032e-09] [-2.21854627e-09 -2.48026145e-09 4.67565993e-10] [ 3.25724256e-09 -6.81186706e-10 4.67565993e-10] [-1.03869629e-09 3.16144815e-09 4.67565993e-10] [-1.84008915e-09 3.39191021e-10 -1.43958664e-10] [ 6.26296535e-10 -1.76315946e-09 -1.43958664e-10] [ 1.21379262e-09 1.42396844e-09 -1.43958664e-10] [-1.37390629e-10 1.26698769e-09 -1.33873973e-09] [-1.02854822e-09 -7.52477622e-10 -1.33873973e-09] [ 1.16593884e-09 -5.14510072e-10 -1.33873973e-09] [-6.90324622e-10 1.85237538e-09 -1.80152430e-09] [-1.25904183e-09 -1.52402635e-09 -1.80152430e-09] [ 1.94936645e-09 -3.28349031e-10 -1.80152430e-09] [ 1.77793733e-09 -2.04933022e-09 3.27925206e-09] [ 8.85803365e-10 2.56440400e-09 3.27925206e-09] [-2.66374069e-09 -5.15073784e-10 3.27925206e-09] [-3.04236390e-10 1.18755271e-09 5.14756474e-09] [-8.76332619e-10 -8.57252797e-10 5.14756474e-09] [ 1.18056901e-09 -3.30299912e-10 5.14756474e-09] [-2.17021110e-09 -2.91778676e-10 3.53302625e-09] [ 1.33779329e-09 -1.73356860e-09 3.53302625e-09] [ 8.32417802e-10 2.02534728e-09 3.53302625e-09] [-9.62042468e-50 -4.33975292e-47 -2.39052052e-10] [-1.63391562e-49 -7.37055828e-47 -4.06001704e-10] [-9.70367624e-49 -4.37730752e-46 -2.41120719e-09] [-4.55248665e-49 -2.05361695e-46 -1.13121958e-09]] stress = [1.62612700e-10 1.62612700e-10 2.14927509e-10 8.60179907e-48 1.38383491e-47 1.96850331e-26] energy per atom = -5.658080236089609 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0