element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 16:10:11 -742.225281 1.0561 BFGS: 1 16:10:12 -742.725622 0.7034 BFGS: 2 16:10:12 -743.157444 0.4147 BFGS: 3 16:10:13 -743.269547 0.4314 BFGS: 4 16:10:13 -743.535828 0.2412 BFGS: 5 16:10:13 -743.598228 0.2091 BFGS: 6 16:10:14 -743.658296 0.1961 BFGS: 7 16:10:14 -743.700404 0.1851 BFGS: 8 16:10:14 -743.732707 0.1767 BFGS: 9 16:10:15 -743.748572 0.1742 BFGS: 10 16:10:15 -743.761552 0.1731 BFGS: 11 16:10:16 -743.775066 0.1711 BFGS: 12 16:10:16 -743.788011 0.1673 BFGS: 13 16:10:17 -743.799019 0.1620 BFGS: 14 16:10:17 -743.809148 0.1560 BFGS: 15 16:10:18 -743.818994 0.1503 BFGS: 16 16:10:18 -743.827628 0.1464 BFGS: 17 16:10:19 -743.833991 0.1454 BFGS: 18 16:10:19 -743.838367 0.1462 BFGS: 19 16:10:20 -743.841655 0.1471 BFGS: 20 16:10:20 -743.844604 0.1471 BFGS: 21 16:10:20 -743.848079 0.1456 BFGS: 22 16:10:21 -743.853393 0.1416 BFGS: 23 16:10:21 -743.860327 0.1354 BFGS: 24 16:10:22 -743.867581 0.1292 BFGS: 25 16:10:22 -743.875023 0.1231 BFGS: 26 16:10:22 -743.882348 0.1172 BFGS: 27 16:10:23 -743.889296 0.1115 BFGS: 28 16:10:23 -743.895694 0.1060 BFGS: 29 16:10:23 -743.901463 0.1006 BFGS: 30 16:10:24 -743.906597 0.0953 BFGS: 31 16:10:24 -743.911165 0.0979 BFGS: 32 16:10:24 -743.915297 0.1028 BFGS: 33 16:10:25 -743.919188 0.1074 BFGS: 34 16:10:25 -743.923077 0.1115 BFGS: 35 16:10:25 -743.927212 0.1149 BFGS: 36 16:10:26 -743.931799 0.1174 BFGS: 37 16:10:26 -743.936943 0.1188 BFGS: 38 16:10:26 -743.942616 0.1190 BFGS: 39 16:10:27 -743.948669 0.1177 BFGS: 40 16:10:27 -743.954971 0.1151 BFGS: 41 16:10:27 -743.961633 0.1120 BFGS: 42 16:10:28 -743.968529 0.1101 BFGS: 43 16:10:28 -743.974876 0.1101 BFGS: 44 16:10:29 -743.980404 0.1111 BFGS: 45 16:10:29 -743.985332 0.1125 BFGS: 46 16:10:29 -743.989886 0.1139 BFGS: 47 16:10:30 -743.994205 0.1152 BFGS: 48 16:10:30 -743.998357 0.1163 BFGS: 49 16:10:31 -744.002374 0.1173 BFGS: 50 16:10:31 -744.006264 0.1180 BFGS: 51 16:10:31 -744.010029 0.1184 BFGS: 52 16:10:32 -744.013670 0.1187 BFGS: 53 16:10:32 -744.017193 0.1187 BFGS: 54 16:10:33 -744.020614 0.1184 BFGS: 55 16:10:33 -744.023961 0.1178 BFGS: 56 16:10:34 -744.027279 0.1170 BFGS: 57 16:10:34 -744.030630 0.1157 BFGS: 58 16:10:34 -744.034105 0.1141 BFGS: 59 16:10:35 -744.037826 0.1120 BFGS: 60 16:10:35 -744.041967 0.1092 BFGS: 61 16:10:36 -744.046570 0.1058 BFGS: 62 16:10:36 -744.051733 0.1019 BFGS: 63 16:10:37 -744.057756 0.0975 BFGS: 64 16:10:37 -744.064751 0.0927 BFGS: 65 16:10:38 -744.072407 0.0883 BFGS: 66 16:10:38 -744.079935 0.0847 BFGS: 67 16:10:39 -744.086647 0.0819 BFGS: 68 16:10:39 -744.092353 0.0795 BFGS: 69 16:10:40 -744.097073 0.0773 BFGS: 70 16:10:40 -744.101139 0.0750 BFGS: 71 16:10:40 -744.104695 0.0727 BFGS: 72 16:10:41 -744.107812 0.0703 BFGS: 73 16:10:41 -744.110530 0.0676 BFGS: 74 16:10:42 -744.112866 0.0648 BFGS: 75 16:10:42 -744.114816 0.0617 BFGS: 76 16:10:43 -744.116489 0.0585 BFGS: 77 16:10:43 -744.118065 0.0550 BFGS: 78 16:10:44 -744.119849 0.0510 BFGS: 79 16:10:44 -744.122199 0.0467 BFGS: 80 16:10:45 -744.124814 0.0438 BFGS: 81 16:10:45 -744.127133 0.0434 BFGS: 82 16:10:46 -744.128513 0.0444 BFGS: 83 16:10:46 -744.129608 0.0451 BFGS: 84 16:10:47 -744.130840 0.0442 BFGS: 85 16:10:47 -744.132144 0.0411 BFGS: 86 16:10:48 -744.133233 0.0373 BFGS: 87 16:10:48 -744.134420 0.0329 BFGS: 88 16:10:49 -744.135845 0.0290 BFGS: 89 16:10:49 -744.137647 0.0240 BFGS: 90 16:10:50 -744.138964 0.0221 BFGS: 91 16:10:51 -744.140056 0.0188 BFGS: 92 16:10:51 -744.140614 0.0177 BFGS: 93 16:10:52 -744.141082 0.0186 BFGS: 94 16:10:52 -744.141609 0.0184 BFGS: 95 16:10:53 -744.142248 0.0211 BFGS: 96 16:10:53 -744.142855 0.0211 BFGS: 97 16:10:54 -744.143395 0.0173 BFGS: 98 16:10:55 -744.143937 0.0155 BFGS: 99 16:10:55 -744.151122 0.2348 BFGS: 100 16:10:56 -744.237593 1.1288 BFGS: 101 16:10:56 -744.508420 1.6715 BFGS: 102 16:10:57 -744.356297 3.1390 BFGS: 103 16:10:57 -744.685142 1.7168 BFGS: 104 16:10:58 -744.793220 0.9827 BFGS: 105 16:10:58 -744.841834 0.5813 BFGS: 106 16:10:59 -744.870914 0.3114 BFGS: 107 16:10:59 -744.890312 0.1203 BFGS: 108 16:11:00 -744.901838 0.0723 BFGS: 109 16:11:00 -744.908926 0.1108 BFGS: 110 16:11:01 -744.913475 0.1323 BFGS: 111 16:11:01 -744.916133 0.0950 BFGS: 112 16:11:01 -744.917849 0.0297 BFGS: 113 16:11:02 -744.918974 0.0343 BFGS: 114 16:11:02 -744.919742 0.0590 BFGS: 115 16:11:03 -744.920674 0.0577 BFGS: 116 16:11:04 -744.921632 0.0328 BFGS: 117 16:11:04 -744.922453 0.0191 BFGS: 118 16:11:05 -744.923110 0.0442 BFGS: 119 16:11:05 -744.923749 0.0511 BFGS: 120 16:11:06 -744.924360 0.0342 BFGS: 121 16:11:06 -744.924822 0.0220 BFGS: 122 16:11:07 -744.925145 0.0226 BFGS: 123 16:11:07 -744.925455 0.0273 BFGS: 124 16:11:08 -744.925848 0.0256 BFGS: 125 16:11:08 -744.926319 0.0197 BFGS: 126 16:11:09 -744.926776 0.0188 BFGS: 127 16:11:09 -744.927114 0.0258 BFGS: 128 16:11:10 -744.927302 0.0189 BFGS: 129 16:11:10 -744.927389 0.0198 BFGS: 130 16:11:10 -744.927439 0.0203 BFGS: 131 16:11:11 -744.927495 0.0205 BFGS: 132 16:11:11 -744.927597 0.0206 BFGS: 133 16:11:12 -744.927785 0.0203 BFGS: 134 16:11:12 -744.928079 0.0195 BFGS: 135 16:11:13 -744.928416 0.0184 BFGS: 136 16:11:13 -744.928685 0.0177 BFGS: 137 16:11:14 -744.928873 0.0177 BFGS: 138 16:11:14 -744.929053 0.0182 BFGS: 139 16:11:14 -744.929288 0.0187 BFGS: 140 16:11:15 -744.929603 0.0191 BFGS: 141 16:11:15 -744.929986 0.0218 BFGS: 142 16:11:16 -744.930380 0.0194 BFGS: 143 16:11:16 -744.930712 0.0165 BFGS: 144 16:11:17 -744.930947 0.0154 BFGS: 145 16:11:17 -744.931117 0.0148 BFGS: 146 16:11:18 -744.931279 0.0147 BFGS: 147 16:11:18 -744.931480 0.0148 BFGS: 148 16:11:18 -744.931737 0.0150 BFGS: 149 16:11:19 -744.932027 0.0163 BFGS: 150 16:11:19 -744.932294 0.0172 BFGS: 151 16:11:20 -744.932491 0.0133 BFGS: 152 16:11:20 -744.932624 0.0123 BFGS: 153 16:11:21 -744.932721 0.0115 BFGS: 154 16:11:21 -744.932811 0.0108 BFGS: 155 16:11:21 -744.932916 0.0102 BFGS: 156 16:11:22 -744.933052 0.0112 BFGS: 157 16:11:22 -744.933226 0.0119 BFGS: 158 16:11:22 -744.933420 0.0156 BFGS: 159 16:11:23 -744.933597 0.0129 BFGS: 160 16:11:23 -744.933733 0.0080 BFGS: 161 16:11:23 -744.933836 0.0071 BFGS: 162 16:11:24 -744.933928 0.0087 BFGS: 163 16:11:24 -744.934017 0.0087 BFGS: 164 16:11:25 -744.934111 0.0068 BFGS: 165 16:11:25 -744.934215 0.0072 BFGS: 166 16:11:26 -744.934330 0.0126 BFGS: 167 16:11:26 -744.934436 0.0131 BFGS: 168 16:11:26 -744.934504 0.0077 BFGS: 169 16:11:27 -744.934533 0.0039 BFGS: 170 16:11:27 -744.934548 0.0040 BFGS: 171 16:11:28 -744.934564 0.0045 BFGS: 172 16:11:28 -744.934588 0.0050 BFGS: 173 16:11:28 -744.934620 0.0049 BFGS: 174 16:11:29 -744.934651 0.0043 BFGS: 175 16:11:29 -744.934669 0.0032 BFGS: 176 16:11:29 -744.934677 0.0021 BFGS: 177 16:11:29 -744.934681 0.0014 BFGS: 178 16:11:30 -744.934684 0.0014 BFGS: 179 16:11:30 -744.934688 0.0023 BFGS: 180 16:11:30 -744.934693 0.0026 BFGS: 181 16:11:31 -744.934700 0.0021 BFGS: 182 16:11:31 -744.934706 0.0014 BFGS: 183 16:11:32 -744.934710 0.0011 BFGS: 184 16:11:32 -744.934711 0.0010 BFGS: 185 16:11:32 -744.934712 0.0009 BFGS: 186 16:11:33 -744.934713 0.0009 BFGS: 187 16:11:33 -744.934714 0.0011 BFGS: 188 16:11:33 -744.934715 0.0013 BFGS: 189 16:11:34 -744.934716 0.0011 BFGS: 190 16:11:34 -744.934717 0.0009 BFGS: 191 16:11:34 -744.934718 0.0009 BFGS: 192 16:11:35 -744.934719 0.0009 BFGS: 193 16:11:35 -744.934719 0.0009 BFGS: 194 16:11:35 -744.934720 0.0009 BFGS: 195 16:11:36 -744.934721 0.0010 BFGS: 196 16:11:36 -744.934722 0.0011 BFGS: 197 16:11:36 -744.934723 0.0009 BFGS: 198 16:11:37 -744.934724 0.0009 BFGS: 199 16:11:37 -744.934724 0.0008 BFGS: 200 16:11:38 -744.934725 0.0008 BFGS: 201 16:11:38 -744.934725 0.0008 BFGS: 202 16:11:38 -744.934726 0.0007 BFGS: 203 16:11:39 -744.934727 0.0007 BFGS: 204 16:11:39 -744.934727 0.0007 BFGS: 205 16:11:39 -744.934727 0.0007 BFGS: 206 16:11:40 -744.934727 0.0007 BFGS: 207 16:11:40 -744.934728 0.0007 BFGS: 208 16:11:40 -744.934728 0.0007 BFGS: 209 16:11:41 -744.934729 0.0010 BFGS: 210 16:11:41 -744.934730 0.0012 BFGS: 211 16:11:41 -744.934731 0.0010 BFGS: 212 16:11:42 -744.934731 0.0005 BFGS: 213 16:11:42 -744.934732 0.0005 BFGS: 214 16:11:43 -744.934732 0.0005 BFGS: 215 16:11:43 -744.934732 0.0005 BFGS: 216 16:11:43 -744.934732 0.0005 BFGS: 217 16:11:44 -744.934733 0.0007 BFGS: 218 16:11:44 -744.934734 0.0010 BFGS: 219 16:11:45 -744.934736 0.0012 BFGS: 220 16:11:45 -744.934738 0.0010 BFGS: 221 16:11:45 -744.934739 0.0005 BFGS: 222 16:11:46 -744.934739 0.0005 BFGS: 223 16:11:46 -744.934740 0.0006 BFGS: 224 16:11:46 -744.934740 0.0010 BFGS: 225 16:11:47 -744.934742 0.0014 BFGS: 226 16:11:47 -744.934743 0.0014 BFGS: 227 16:11:48 -744.934745 0.0008 BFGS: 228 16:11:48 -744.934745 0.0004 BFGS: 229 16:11:49 -744.934745 0.0003 BFGS: 230 16:11:49 -744.934745 0.0002 BFGS: 231 16:11:49 -744.934746 0.0003 BFGS: 232 16:11:50 -744.934746 0.0004 BFGS: 233 16:11:50 -744.934746 0.0003 BFGS: 234 16:11:51 -744.934746 0.0002 BFGS: 235 16:11:51 -744.934746 0.0001 BFGS: 236 16:11:52 -744.934746 0.0000 BFGS: 237 16:11:52 -744.934746 0.0000 BFGS: 238 16:11:53 -744.934746 0.0000 BFGS: 239 16:11:53 -744.934746 0.0000 BFGS: 240 16:11:54 -744.934746 0.0000 BFGS: 241 16:11:54 -744.934746 0.0000 BFGS: 242 16:11:54 -744.934746 0.0000 BFGS: 243 16:11:55 -744.934746 0.0000 BFGS: 244 16:11:55 -744.934746 0.0000 BFGS: 245 16:11:56 -744.934746 0.0000 BFGS: 246 16:11:56 -744.934746 0.0000 BFGS: 247 16:11:57 -744.934746 0.0000 BFGS: 248 16:11:57 -744.934746 0.0000 BFGS: 249 16:11:58 -744.934746 0.0000 BFGS: 250 16:11:58 -744.934746 0.0000 BFGS: 251 16:11:59 -744.934746 0.0000 BFGS: 252 16:11:59 -744.934746 0.0000 Minimization converged after 252 steps. Maximum force component: 5.918613348986768e-09 eV/Angstrom Maximum stress component: 2.345411881943163e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[2.17024895e-17 4.98578568e-01 2.50000000e-01] [5.00000000e-01 9.98578568e-01 2.50000000e-01] [0.00000000e+00 5.01421432e-01 7.50000000e-01] [5.00000000e-01 1.42143167e-03 7.50000000e-01] [3.07436938e-01 9.66254218e-01 5.94324702e-01] [6.92563062e-01 9.66254218e-01 9.05675298e-01] [8.07436938e-01 4.66254218e-01 5.94324702e-01] [1.92563062e-01 4.66254218e-01 9.05675298e-01] [6.92563062e-01 3.37457818e-02 4.05675298e-01] [3.07436938e-01 3.37457818e-02 9.43247018e-02] [1.92563062e-01 5.33745782e-01 4.05675298e-01] [8.07436938e-01 5.33745782e-01 9.43247018e-02] [1.43123580e-01 6.53827728e-02 8.01933834e-01] [8.56876420e-01 6.53827728e-02 6.98066166e-01] [6.43123580e-01 5.65382773e-01 8.01933834e-01] [3.56876420e-01 5.65382773e-01 6.98066166e-01] [8.56876420e-01 9.34617227e-01 1.98066166e-01] [1.43123580e-01 9.34617227e-01 3.01933834e-01] [3.56876420e-01 4.34617227e-01 1.98066166e-01] [6.43123580e-01 4.34617227e-01 3.01933834e-01] [1.44954112e-01 9.32143270e-01 6.74803151e-01] [8.55045888e-01 9.32143270e-01 8.25196849e-01] [6.44954112e-01 4.32143270e-01 6.74803151e-01] [3.55045888e-01 4.32143270e-01 8.25196849e-01] [8.55045888e-01 6.78567295e-02 3.25196849e-01] [1.44954112e-01 6.78567295e-02 1.74803151e-01] [3.55045888e-01 5.67856730e-01 3.25196849e-01] [6.44954112e-01 5.67856730e-01 1.74803151e-01] [9.00073115e-02 9.57645354e-01 4.96488668e-01] [9.09992688e-01 9.57645354e-01 3.51133195e-03] [5.90007312e-01 4.57645354e-01 4.96488668e-01] [4.09992688e-01 4.57645354e-01 3.51133195e-03] [9.09992688e-01 4.23546458e-02 5.03511332e-01] [9.00073115e-02 4.23546458e-02 9.96488668e-01] [4.09992688e-01 5.42354646e-01 5.03511332e-01] [5.90007312e-01 5.42354646e-01 9.96488668e-01] [6.05313613e-01 3.17711259e-01 8.05609303e-01] [3.94686387e-01 3.17711259e-01 6.94390697e-01] [1.05313613e-01 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9.02078767e-01 2.32138975e-01] [6.97773920e-01 9.02078767e-01 2.67861025e-01] [8.02226080e-01 4.02078767e-01 2.32138975e-01] [1.97773920e-01 4.02078767e-01 2.67861025e-01] [5.51247306e-01 9.79340852e-02 6.01309826e-01] [4.48752694e-01 9.79340852e-02 8.98690174e-01] [5.12473063e-02 5.97934085e-01 6.01309826e-01] [9.48752694e-01 5.97934085e-01 8.98690174e-01] [4.48752694e-01 9.02065915e-01 3.98690174e-01] [5.51247306e-01 9.02065915e-01 1.01309826e-01] [9.48752694e-01 4.02065915e-01 3.98690174e-01] [5.12473063e-02 4.02065915e-01 1.01309826e-01] [2.30148870e-01 8.77555049e-01 6.04174654e-01] [7.69851130e-01 8.77555049e-01 8.95825346e-01] [7.30148870e-01 3.77555049e-01 6.04174654e-01] [2.69851130e-01 3.77555049e-01 8.95825346e-01] [7.69851130e-01 1.22444951e-01 3.95825346e-01] [2.30148870e-01 1.22444951e-01 1.04174654e-01] [2.69851130e-01 6.22444951e-01 3.95825346e-01] [7.30148870e-01 6.22444951e-01 1.04174654e-01] [5.37145313e-01 7.44204406e-01 8.11053764e-01] [4.62854687e-01 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8.23075102e-01 3.20952656e-01] [1.04089375e-01 8.23075102e-01 1.79047344e-01] [5.65372583e-01 6.11850405e-01 4.94096397e-01] [4.34627417e-01 6.11850405e-01 5.90360297e-03] [6.53725834e-02 1.11850405e-01 4.94096397e-01] [9.34627417e-01 1.11850405e-01 5.90360297e-03] [4.34627417e-01 3.88149595e-01 5.05903603e-01] [5.65372583e-01 3.88149595e-01 9.94096397e-01] [9.34627417e-01 8.88149595e-01 5.05903603e-01] [6.53725834e-02 8.88149595e-01 9.94096397e-01] [4.46649922e-01 8.96444630e-01 6.39680342e-01] [5.53350078e-01 8.96444630e-01 8.60319658e-01] [9.46649922e-01 3.96444630e-01 6.39680342e-01] [5.33500781e-02 3.96444630e-01 8.60319658e-01] [5.53350078e-01 1.03555370e-01 3.60319658e-01] [4.46649922e-01 1.03555370e-01 1.39680342e-01] [5.33500781e-02 6.03555370e-01 3.60319658e-01] [9.46649922e-01 6.03555370e-01 1.39680342e-01] [6.68848687e-01 7.86296021e-01 6.27990457e-01] [3.31151313e-01 7.86296021e-01 8.72009543e-01] [1.68848687e-01 2.86296021e-01 6.27990457e-01] [8.31151313e-01 2.86296021e-01 8.72009543e-01] [3.31151313e-01 2.13703979e-01 3.72009543e-01] [6.68848687e-01 2.13703979e-01 1.27990457e-01] [8.31151313e-01 7.13703979e-01 3.72009543e-01] [1.68848687e-01 7.13703979e-01 1.27990457e-01] [6.35663923e-01 9.15009167e-01 7.42330791e-01] [3.64336077e-01 9.15009167e-01 7.57669209e-01] [1.35663923e-01 4.15009167e-01 7.42330791e-01] [8.64336077e-01 4.15009167e-01 7.57669209e-01] [3.64336077e-01 8.49908330e-02 2.57669209e-01] [6.35663923e-01 8.49908330e-02 2.42330791e-01] [8.64336077e-01 5.84990833e-01 2.57669209e-01] [1.35663923e-01 5.84990833e-01 2.42330791e-01] [6.39155987e-01 4.60061253e-02 6.06769020e-01] [3.60844013e-01 4.60061253e-02 8.93230980e-01] [1.39155987e-01 5.46006125e-01 6.06769020e-01] [8.60844013e-01 5.46006125e-01 8.93230980e-01] [3.60844013e-01 9.53993875e-01 3.93230980e-01] [6.39155987e-01 9.53993875e-01 1.06769020e-01] [8.60844013e-01 4.53993875e-01 3.93230980e-01] [1.39155987e-01 4.53993875e-01 1.06769020e-01]] cellpar = Cell([[25.575255005643342, 2.076249348594491e-19, -0.23555624658143065], [1.299859556312115e-19, 14.948751098708135, 2.339252829606037e-18], [0.6592076791271262, 1.4863839661281204e-18, 10.039115714350832]]) forces = [[-2.46310233e-29 -3.99274632e-09 -6.24897154e-28] [-2.96748530e-29 -3.99274632e-09 -6.24850699e-28] [ 2.46310233e-29 3.99274632e-09 6.24897154e-28] [ 2.96748530e-29 3.99274632e-09 6.24850699e-28] [ 2.71284907e-09 1.77524629e-09 2.04989236e-09] [-2.71284907e-09 1.77524629e-09 -2.04989236e-09] [ 2.71284907e-09 1.77524629e-09 2.04989236e-09] [-2.71284907e-09 1.77524629e-09 -2.04989236e-09] [-2.71284907e-09 -1.77524629e-09 -2.04989236e-09] [ 2.71284907e-09 -1.77524629e-09 2.04989236e-09] [-2.71284907e-09 -1.77524629e-09 -2.04989236e-09] [ 2.71284907e-09 -1.77524629e-09 2.04989236e-09] [ 4.39149705e-09 -3.81644184e-10 8.27686113e-10] [-4.39149705e-09 -3.81644184e-10 -8.27686113e-10] [ 4.39149705e-09 -3.81644184e-10 8.27686113e-10] [-4.39149705e-09 -3.81644184e-10 -8.27686113e-10] [-4.39149705e-09 3.81644184e-10 -8.27686113e-10] [ 4.39149705e-09 3.81644184e-10 8.27686113e-10] [-4.39149705e-09 3.81644184e-10 -8.27686113e-10] [ 4.39149705e-09 3.81644184e-10 8.27686113e-10] [-3.12701549e-09 -6.22246846e-10 2.02056033e-09] [ 3.12701549e-09 -6.22246846e-10 -2.02056033e-09] [-3.12701549e-09 -6.22246846e-10 2.02056033e-09] [ 3.12701549e-09 -6.22246846e-10 -2.02056033e-09] [ 3.12701549e-09 6.22246846e-10 -2.02056033e-09] [-3.12701549e-09 6.22246846e-10 2.02056033e-09] [ 3.12701549e-09 6.22246846e-10 -2.02056033e-09] [-3.12701549e-09 6.22246846e-10 2.02056033e-09] [-1.63240683e-10 3.37778413e-10 4.90957411e-10] [ 1.63240683e-10 3.37778413e-10 -4.90957411e-10] [-1.63240683e-10 3.37778413e-10 4.90957411e-10] [ 1.63240683e-10 3.37778413e-10 -4.90957411e-10] [ 1.63240683e-10 -3.37778413e-10 -4.90957411e-10] [-1.63240683e-10 -3.37778413e-10 4.90957411e-10] [ 1.63240683e-10 -3.37778413e-10 -4.90957411e-10] [-1.63240683e-10 -3.37778413e-10 4.90957411e-10] [ 2.65669103e-09 2.97706213e-09 2.11145036e-10] [-2.65669103e-09 2.97706213e-09 -2.11145036e-10] [ 2.65669103e-09 2.97706213e-09 2.11145036e-10] [-2.65669103e-09 2.97706213e-09 -2.11145036e-10] [-2.65669103e-09 -2.97706213e-09 -2.11145036e-10] [ 2.65669103e-09 -2.97706213e-09 2.11145036e-10] [-2.65669103e-09 -2.97706213e-09 -2.11145036e-10] [ 2.65669103e-09 -2.97706213e-09 2.11145036e-10] [-7.37450081e-10 -2.51700628e-09 -1.97648678e-09] [ 7.37450081e-10 -2.51700628e-09 1.97648678e-09] [-7.37450081e-10 -2.51700628e-09 -1.97648678e-09] [ 7.37450081e-10 -2.51700628e-09 1.97648678e-09] [ 7.37450081e-10 2.51700628e-09 1.97648678e-09] [-7.37450081e-10 2.51700628e-09 -1.97648678e-09] [ 7.37450081e-10 2.51700628e-09 1.97648678e-09] [-7.37450081e-10 2.51700628e-09 -1.97648678e-09] [ 4.48796427e-09 -7.28114727e-10 -5.05303833e-10] [-4.48796427e-09 -7.28114727e-10 5.05303833e-10] [ 4.48796427e-09 -7.28114727e-10 -5.05303833e-10] [-4.48796427e-09 -7.28114727e-10 5.05303833e-10] [-4.48796427e-09 7.28114727e-10 5.05303833e-10] [ 4.48796427e-09 7.28114727e-10 -5.05303833e-10] [-4.48796427e-09 7.28114727e-10 5.05303833e-10] [ 4.48796427e-09 7.28114727e-10 -5.05303833e-10] [ 3.11121856e-09 5.01020804e-10 5.97981286e-10] [-3.11121856e-09 5.01020804e-10 -5.97981286e-10] [ 3.11121856e-09 5.01020804e-10 5.97981286e-10] [-3.11121856e-09 5.01020804e-10 -5.97981286e-10] [-3.11121856e-09 -5.01020804e-10 -5.97981286e-10] [ 3.11121856e-09 -5.01020804e-10 5.97981286e-10] [-3.11121856e-09 -5.01020804e-10 -5.97981286e-10] [ 3.11121856e-09 -5.01020804e-10 5.97981286e-10] [-2.36994186e-09 -5.22461099e-10 3.40168385e-09] [ 2.36994186e-09 -5.22461099e-10 -3.40168385e-09] [-2.36994186e-09 -5.22461099e-10 3.40168385e-09] [ 2.36994186e-09 -5.22461099e-10 -3.40168385e-09] [ 2.36994186e-09 5.22461099e-10 -3.40168385e-09] [-2.36994186e-09 5.22461099e-10 3.40168385e-09] [ 2.36994186e-09 5.22461099e-10 -3.40168385e-09] [-2.36994186e-09 5.22461099e-10 3.40168385e-09] [-3.07870141e-10 -2.22728469e-09 3.46224699e-09] [ 3.07870141e-10 -2.22728469e-09 -3.46224699e-09] [-3.07870141e-10 -2.22728469e-09 3.46224699e-09] [ 3.07870141e-10 -2.22728469e-09 -3.46224699e-09] [ 3.07870141e-10 2.22728469e-09 -3.46224699e-09] [-3.07870141e-10 2.22728469e-09 3.46224699e-09] [ 3.07870141e-10 2.22728469e-09 -3.46224699e-09] [-3.07870141e-10 2.22728469e-09 3.46224699e-09] [ 1.25854394e-09 1.36773010e-09 -1.72115895e-09] [-1.25854394e-09 1.36773010e-09 1.72115895e-09] [ 1.25854394e-09 1.36773010e-09 -1.72115895e-09] [-1.25854394e-09 1.36773010e-09 1.72115895e-09] [-1.25854394e-09 -1.36773010e-09 1.72115895e-09] [ 1.25854394e-09 -1.36773010e-09 -1.72115895e-09] [-1.25854394e-09 -1.36773010e-09 1.72115895e-09] [ 1.25854394e-09 -1.36773010e-09 -1.72115895e-09] [ 8.50728288e-10 -3.79636853e-10 -2.11506785e-09] [-8.50728288e-10 -3.79636853e-10 2.11506785e-09] [ 8.50728288e-10 -3.79636853e-10 -2.11506785e-09] [-8.50728288e-10 -3.79636853e-10 2.11506785e-09] [-8.50728288e-10 3.79636853e-10 2.11506785e-09] [ 8.50728288e-10 3.79636853e-10 -2.11506785e-09] [-8.50728288e-10 3.79636853e-10 2.11506785e-09] [ 8.50728288e-10 3.79636853e-10 -2.11506785e-09] [ 3.73495904e-09 3.31666543e-09 5.28473713e-09] [-3.73495904e-09 3.31666543e-09 -5.28473713e-09] [ 3.73495904e-09 3.31666543e-09 5.28473713e-09] [-3.73495904e-09 3.31666543e-09 -5.28473713e-09] [-3.73495904e-09 -3.31666543e-09 -5.28473713e-09] [ 3.73495904e-09 -3.31666543e-09 5.28473713e-09] [-3.73495904e-09 -3.31666543e-09 -5.28473713e-09] [ 3.73495904e-09 -3.31666543e-09 5.28473713e-09] [ 1.80192802e-09 2.02233599e-10 1.70014944e-09] [-1.80192802e-09 2.02233599e-10 -1.70014944e-09] [ 1.80192802e-09 2.02233599e-10 1.70014944e-09] [-1.80192802e-09 2.02233599e-10 -1.70014944e-09] [-1.80192802e-09 -2.02233599e-10 -1.70014944e-09] [ 1.80192802e-09 -2.02233599e-10 1.70014944e-09] [-1.80192802e-09 -2.02233599e-10 -1.70014944e-09] [ 1.80192802e-09 -2.02233599e-10 1.70014944e-09] [ 3.36333748e-10 2.83591050e-09 -2.29141057e-09] [-3.36333748e-10 2.83591050e-09 2.29141057e-09] [ 3.36333748e-10 2.83591050e-09 -2.29141057e-09] [-3.36333748e-10 2.83591050e-09 2.29141057e-09] [-3.36333748e-10 -2.83591050e-09 2.29141057e-09] [ 3.36333748e-10 -2.83591050e-09 -2.29141057e-09] [-3.36333748e-10 -2.83591050e-09 2.29141057e-09] [ 3.36333748e-10 -2.83591050e-09 -2.29141057e-09] [-1.11288230e-09 4.05481745e-10 3.83353067e-11] [ 1.11288230e-09 4.05481745e-10 -3.83353067e-11] [-1.11288230e-09 4.05481745e-10 3.83353067e-11] [ 1.11288230e-09 4.05481745e-10 -3.83353067e-11] [ 1.11288230e-09 -4.05481745e-10 -3.83353067e-11] [-1.11288230e-09 -4.05481745e-10 3.83353067e-11] [ 1.11288230e-09 -4.05481745e-10 -3.83353067e-11] [-1.11288230e-09 -4.05481745e-10 3.83353067e-11] [-1.08005053e-09 -5.91861335e-09 -3.17130245e-09] [ 1.08005053e-09 -5.91861335e-09 3.17130245e-09] [-1.08005053e-09 -5.91861335e-09 -3.17130245e-09] [ 1.08005053e-09 -5.91861335e-09 3.17130245e-09] [ 1.08005053e-09 5.91861335e-09 3.17130245e-09] [-1.08005053e-09 5.91861335e-09 -3.17130245e-09] [ 1.08005053e-09 5.91861335e-09 3.17130245e-09] [-1.08005053e-09 5.91861335e-09 -3.17130245e-09] [ 1.13388424e-09 -2.64254765e-09 -5.53975711e-10] [-1.13388424e-09 -2.64254765e-09 5.53975711e-10] [ 1.13388424e-09 -2.64254765e-09 -5.53975711e-10] [-1.13388424e-09 -2.64254765e-09 5.53975711e-10] [-1.13388424e-09 2.64254765e-09 5.53975711e-10] [ 1.13388424e-09 2.64254765e-09 -5.53975711e-10] [-1.13388424e-09 2.64254765e-09 5.53975711e-10] [ 1.13388424e-09 2.64254765e-09 -5.53975711e-10] [ 2.61984279e-09 4.99252074e-10 2.38224350e-09] [-2.61984279e-09 4.99252074e-10 -2.38224350e-09] [ 2.61984279e-09 4.99252074e-10 2.38224350e-09] [-2.61984279e-09 4.99252074e-10 -2.38224350e-09] [-2.61984279e-09 -4.99252074e-10 -2.38224350e-09] [ 2.61984279e-09 -4.99252074e-10 2.38224350e-09] [-2.61984279e-09 -4.99252074e-10 -2.38224350e-09] [ 2.61984279e-09 -4.99252074e-10 2.38224350e-09] [-1.88002833e-09 1.21155115e-09 -3.58751259e-09] [ 1.88002833e-09 1.21155115e-09 3.58751259e-09] [-1.88002833e-09 1.21155115e-09 -3.58751259e-09] [ 1.88002833e-09 1.21155115e-09 3.58751259e-09] [ 1.88002833e-09 -1.21155115e-09 3.58751259e-09] [-1.88002833e-09 -1.21155115e-09 -3.58751259e-09] [ 1.88002833e-09 -1.21155115e-09 3.58751259e-09] [-1.88002833e-09 -1.21155115e-09 -3.58751259e-09]] stress = [-1.06000140e-11 2.34541188e-11 4.61637487e-12 -7.83531772e-32 8.76712248e-12 1.62119604e-31] energy per atom = -4.54228503743664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0