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: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_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 16:12:02 -733.818187 1.0523 BFGS: 1 16:12:02 -734.389961 0.6876 BFGS: 2 16:12:03 -734.830344 0.3621 BFGS: 3 16:12:03 -734.889181 0.3645 BFGS: 4 16:12:03 -735.015180 0.3583 BFGS: 5 16:12:03 -735.066030 0.3579 BFGS: 6 16:12:03 -735.104923 0.3489 BFGS: 7 16:12:03 -735.135831 0.3349 BFGS: 8 16:12:04 -735.174307 0.3175 BFGS: 9 16:12:04 -735.208649 0.3009 BFGS: 10 16:12:04 -735.239444 0.2880 BFGS: 11 16:12:05 -735.271639 0.2752 BFGS: 12 16:12:05 -735.304608 0.2590 BFGS: 13 16:12:05 -735.336708 0.2455 BFGS: 14 16:12:05 -735.366878 0.2314 BFGS: 15 16:12:06 -735.394808 0.2164 BFGS: 16 16:12:06 -735.420974 0.2006 BFGS: 17 16:12:06 -735.446012 0.1842 BFGS: 18 16:12:07 -735.470276 0.1672 BFGS: 19 16:12:07 -735.493807 0.1497 BFGS: 20 16:12:08 -735.516392 0.1330 BFGS: 21 16:12:08 -735.537640 0.1227 BFGS: 22 16:12:08 -735.557059 0.1048 BFGS: 23 16:12:09 -735.574136 0.1100 BFGS: 24 16:12:09 -735.588476 0.1105 BFGS: 25 16:12:09 -735.600217 0.0986 BFGS: 26 16:12:10 -735.608201 0.0780 BFGS: 27 16:12:10 -735.620310 0.0795 BFGS: 28 16:12:11 -735.629729 0.0759 BFGS: 29 16:12:11 -735.636958 0.0549 BFGS: 30 16:12:11 -735.641847 0.0390 BFGS: 31 16:12:12 -735.644921 0.0274 BFGS: 32 16:12:12 -735.646428 0.0260 BFGS: 33 16:12:12 -735.647269 0.0220 BFGS: 34 16:12:13 -735.647942 0.0188 BFGS: 35 16:12:13 -735.648513 0.0185 BFGS: 36 16:12:14 -735.648949 0.0191 BFGS: 37 16:12:14 -735.649344 0.0201 BFGS: 38 16:12:14 -735.649793 0.0207 BFGS: 39 16:12:15 -735.650277 0.0202 BFGS: 40 16:12:15 -735.650686 0.0189 BFGS: 41 16:12:15 -735.650976 0.0180 BFGS: 42 16:12:16 -735.651188 0.0175 BFGS: 43 16:12:16 -735.651361 0.0174 BFGS: 44 16:12:17 -735.651508 0.0175 BFGS: 45 16:12:17 -735.651644 0.0178 BFGS: 46 16:12:18 -735.651788 0.0181 BFGS: 47 16:12:19 -735.651941 0.0180 BFGS: 48 16:12:19 -735.652098 0.0176 BFGS: 49 16:12:20 -735.652264 0.0171 BFGS: 50 16:12:21 -735.652445 0.0172 BFGS: 51 16:12:21 -735.652622 0.0168 BFGS: 52 16:12:21 -735.652764 0.0163 BFGS: 53 16:12:22 -735.652881 0.0162 BFGS: 54 16:12:22 -735.653028 0.0166 BFGS: 55 16:12:23 -735.653249 0.0170 BFGS: 56 16:12:24 -735.653535 0.0169 BFGS: 57 16:12:24 -735.653801 0.0162 BFGS: 58 16:12:25 -735.653985 0.0156 BFGS: 59 16:12:25 -735.654114 0.0155 BFGS: 60 16:12:25 -735.654241 0.0152 BFGS: 61 16:12:26 -735.654395 0.0146 BFGS: 62 16:12:26 -735.654606 0.0138 BFGS: 63 16:12:27 -735.654927 0.0159 BFGS: 64 16:12:28 -735.655416 0.0162 BFGS: 65 16:12:28 -735.656030 0.0154 BFGS: 66 16:12:29 -735.656577 0.0148 BFGS: 67 16:12:29 -735.656945 0.0131 BFGS: 68 16:12:30 -735.657232 0.0122 BFGS: 69 16:12:30 -735.657577 0.0125 BFGS: 70 16:12:31 -735.658033 0.0136 BFGS: 71 16:12:31 -735.658571 0.0191 BFGS: 72 16:12:32 -735.659144 0.0202 BFGS: 73 16:12:32 -735.659730 0.0196 BFGS: 74 16:12:33 -735.660281 0.0156 BFGS: 75 16:12:33 -735.660706 0.0130 BFGS: 76 16:12:34 -735.660980 0.0125 BFGS: 77 16:12:35 -735.661169 0.0106 BFGS: 78 16:12:35 -735.661334 0.0096 BFGS: 79 16:12:36 -735.661487 0.0082 BFGS: 80 16:12:36 -735.661627 0.0101 BFGS: 81 16:12:37 -735.661759 0.0086 BFGS: 82 16:12:37 -735.661885 0.0057 BFGS: 83 16:12:38 -735.661991 0.0060 BFGS: 84 16:12:39 -735.662070 0.0055 BFGS: 85 16:12:40 -735.662133 0.0052 BFGS: 86 16:12:41 -735.662186 0.0042 BFGS: 87 16:12:42 -735.662225 0.0036 BFGS: 88 16:12:43 -735.662251 0.0041 BFGS: 89 16:12:44 -735.662273 0.0042 BFGS: 90 16:12:44 -735.662300 0.0040 BFGS: 91 16:12:45 -735.662333 0.0039 BFGS: 92 16:12:46 -735.662367 0.0046 BFGS: 93 16:12:46 -735.662391 0.0038 BFGS: 94 16:12:47 -735.662406 0.0022 BFGS: 95 16:12:48 -735.662414 0.0017 BFGS: 96 16:12:49 -735.662418 0.0013 BFGS: 97 16:12:50 -735.662421 0.0014 BFGS: 98 16:12:51 -735.662425 0.0014 BFGS: 99 16:12:51 -735.662429 0.0016 BFGS: 100 16:12:52 -735.662434 0.0014 BFGS: 101 16:12:53 -735.662436 0.0011 BFGS: 102 16:12:53 -735.662438 0.0008 BFGS: 103 16:12:53 -735.662438 0.0006 BFGS: 104 16:12:54 -735.662439 0.0006 BFGS: 105 16:12:55 -735.662439 0.0005 BFGS: 106 16:12:55 -735.662440 0.0005 BFGS: 107 16:12:56 -735.662440 0.0007 BFGS: 108 16:12:57 -735.662441 0.0007 BFGS: 109 16:12:57 -735.662441 0.0005 BFGS: 110 16:12:58 -735.662442 0.0004 BFGS: 111 16:12:59 -735.662442 0.0004 BFGS: 112 16:12:59 -735.662442 0.0004 BFGS: 113 16:13:00 -735.662442 0.0003 BFGS: 114 16:13:01 -735.662442 0.0004 BFGS: 115 16:13:02 -735.662442 0.0004 BFGS: 116 16:13:02 -735.662443 0.0004 BFGS: 117 16:13:03 -735.662443 0.0004 BFGS: 118 16:13:03 -735.662443 0.0004 BFGS: 119 16:13:04 -735.662443 0.0004 BFGS: 120 16:13:05 -735.662443 0.0004 BFGS: 121 16:13:06 -735.662443 0.0004 BFGS: 122 16:13:06 -735.662443 0.0004 BFGS: 123 16:13:07 -735.662443 0.0003 BFGS: 124 16:13:08 -735.662443 0.0004 BFGS: 125 16:13:08 -735.662443 0.0004 BFGS: 126 16:13:09 -735.662444 0.0003 BFGS: 127 16:13:09 -735.662444 0.0003 BFGS: 128 16:13:10 -735.662444 0.0003 BFGS: 129 16:13:10 -735.662444 0.0003 BFGS: 130 16:13:11 -735.662444 0.0003 BFGS: 131 16:13:11 -735.662444 0.0003 BFGS: 132 16:13:12 -735.662444 0.0003 BFGS: 133 16:13:12 -735.662444 0.0003 BFGS: 134 16:13:13 -735.662444 0.0003 BFGS: 135 16:13:13 -735.662444 0.0003 BFGS: 136 16:13:14 -735.662445 0.0003 BFGS: 137 16:13:14 -735.662445 0.0003 BFGS: 138 16:13:15 -735.662445 0.0003 BFGS: 139 16:13:15 -735.662445 0.0003 BFGS: 140 16:13:15 -735.662445 0.0003 BFGS: 141 16:13:16 -735.662445 0.0004 BFGS: 142 16:13:16 -735.662446 0.0004 BFGS: 143 16:13:17 -735.662446 0.0004 BFGS: 144 16:13:17 -735.662446 0.0003 BFGS: 145 16:13:18 -735.662446 0.0002 BFGS: 146 16:13:19 -735.662446 0.0002 BFGS: 147 16:13:19 -735.662446 0.0002 BFGS: 148 16:13:19 -735.662447 0.0002 BFGS: 149 16:13:20 -735.662447 0.0002 BFGS: 150 16:13:20 -735.662447 0.0003 BFGS: 151 16:13:21 -735.662447 0.0002 BFGS: 152 16:13:22 -735.662447 0.0002 BFGS: 153 16:13:22 -735.662447 0.0001 BFGS: 154 16:13:23 -735.662447 0.0001 BFGS: 155 16:13:23 -735.662447 0.0001 BFGS: 156 16:13:24 -735.662447 0.0001 BFGS: 157 16:13:24 -735.662447 0.0002 BFGS: 158 16:13:24 -735.662447 0.0002 BFGS: 159 16:13:25 -735.662447 0.0001 BFGS: 160 16:13:25 -735.662447 0.0001 BFGS: 161 16:13:26 -735.662447 0.0001 BFGS: 162 16:13:26 -735.662447 0.0001 BFGS: 163 16:13:26 -735.662447 0.0001 BFGS: 164 16:13:27 -735.662447 0.0001 BFGS: 165 16:13:27 -735.662447 0.0001 BFGS: 166 16:13:28 -735.662447 0.0000 BFGS: 167 16:13:28 -735.662447 0.0000 BFGS: 168 16:13:28 -735.662447 0.0000 BFGS: 169 16:13:29 -735.662447 0.0000 BFGS: 170 16:13:29 -735.662447 0.0000 BFGS: 171 16:13:29 -735.662447 0.0000 BFGS: 172 16:13:30 -735.662447 0.0000 BFGS: 173 16:13:30 -735.662447 0.0000 BFGS: 174 16:13:31 -735.662447 0.0000 BFGS: 175 16:13:31 -735.662447 0.0000 BFGS: 176 16:13:31 -735.662447 0.0000 BFGS: 177 16:13:32 -735.662447 0.0000 BFGS: 178 16:13:32 -735.662447 0.0000 BFGS: 179 16:13:33 -735.662447 0.0000 BFGS: 180 16:13:33 -735.662447 0.0000 BFGS: 181 16:13:34 -735.662447 0.0000 BFGS: 182 16:13:34 -735.662447 0.0000 BFGS: 183 16:13:34 -735.662447 0.0000 BFGS: 184 16:13:35 -735.662447 0.0000 BFGS: 185 16:13:35 -735.662447 0.0000 BFGS: 186 16:13:36 -735.662447 0.0000 BFGS: 187 16:13:36 -735.662447 0.0000 BFGS: 188 16:13:36 -735.662447 0.0000 BFGS: 189 16:13:37 -735.662447 0.0000 BFGS: 190 16:13:37 -735.662447 0.0000 BFGS: 191 16:13:37 -735.662447 0.0000 BFGS: 192 16:13:38 -735.662447 0.0000 BFGS: 193 16:13:38 -735.662447 0.0000 BFGS: 194 16:13:39 -735.662447 0.0000 BFGS: 195 16:13:39 -735.662447 0.0000 BFGS: 196 16:13:39 -735.662447 0.0000 BFGS: 197 16:13:40 -735.662447 0.0000 BFGS: 198 16:13:41 -735.662447 0.0000 BFGS: 199 16:13:41 -735.662447 0.0000 BFGS: 200 16:13:42 -735.662447 0.0000 BFGS: 201 16:13:42 -735.662447 0.0000 BFGS: 202 16:13:43 -735.662447 0.0000 BFGS: 203 16:13:43 -735.662447 0.0000 BFGS: 204 16:13:43 -735.662447 0.0000 BFGS: 205 16:13:44 -735.662447 0.0000 BFGS: 206 16:13:44 -735.662447 0.0000 BFGS: 207 16:13:44 -735.662447 0.0000 BFGS: 208 16:13:45 -735.662447 0.0000 BFGS: 209 16:13:45 -735.662447 0.0000 BFGS: 210 16:13:45 -735.662447 0.0000 BFGS: 211 16:13:46 -735.662447 0.0000 BFGS: 212 16:13:46 -735.662447 0.0000 BFGS: 213 16:13:47 -735.662447 0.0000 BFGS: 214 16:13:47 -735.662447 0.0000 BFGS: 215 16:13:47 -735.662447 0.0000 BFGS: 216 16:13:48 -735.662447 0.0000 BFGS: 217 16:13:49 -735.662447 0.0000 BFGS: 218 16:13:49 -735.662447 0.0000 BFGS: 219 16:13:50 -735.662447 0.0000 BFGS: 220 16:13:50 -735.662447 0.0000 BFGS: 221 16:13:51 -735.662447 0.0000 BFGS: 222 16:13:52 -735.662447 0.0000 BFGS: 223 16:13:52 -735.662447 0.0000 BFGS: 224 16:13:53 -735.662447 0.0000 BFGS: 225 16:13:53 -735.662447 0.0000 BFGS: 226 16:13:53 -735.662447 0.0000 BFGS: 227 16:13:54 -735.662447 0.0000 BFGS: 228 16:13:54 -735.662447 0.0000 BFGS: 229 16:13:55 -735.662447 0.0000 BFGS: 230 16:13:55 -735.662447 0.0000 BFGS: 231 16:13:55 -735.662447 0.0000 BFGS: 232 16:13:56 -735.662447 0.0000 BFGS: 233 16:13:56 -735.662447 0.0000 BFGS: 234 16:13:57 -735.662447 0.0000 BFGS: 235 16:13:57 -735.662447 0.0000 BFGS: 236 16:13:57 -735.662447 0.0000 BFGS: 237 16:13:58 -735.662447 0.0000 BFGS: 238 16:13:58 -735.662447 0.0000 BFGS: 239 16:13:58 -735.662447 0.0000 BFGS: 240 16:13:59 -735.662447 0.0000 BFGS: 241 16:13:59 -735.662447 0.0000 BFGS: 242 16:13:59 -735.662447 0.0000 BFGS: 243 16:14:00 -735.662447 0.0000 BFGS: 244 16:14:00 -735.662447 0.0000 BFGS: 245 16:14:00 -735.662447 0.0000 BFGS: 246 16:14:01 -735.662447 0.0000 BFGS: 247 16:14:01 -735.662447 0.0000 BFGS: 248 16:14:01 -735.662447 0.0000 BFGS: 249 16:14:02 -735.662447 0.0000 BFGS: 250 16:14:02 -735.662447 0.0000 BFGS: 251 16:14:02 -735.662447 0.0000 BFGS: 252 16:14:03 -735.662447 0.0000 BFGS: 253 16:14:03 -735.662447 0.0000 BFGS: 254 16:14:03 -735.662447 0.0000 BFGS: 255 16:14:04 -735.662447 0.0000 BFGS: 256 16:14:04 -735.662447 0.0000 BFGS: 257 16:14:04 -735.662447 0.0000 BFGS: 258 16:14:05 -735.662447 0.0000 BFGS: 259 16:14:05 -735.662447 0.0000 BFGS: 260 16:14:05 -735.662447 0.0000 BFGS: 261 16:14:06 -735.662447 0.0000 Minimization converged after 261 steps. Maximum force component: 8.468315959717604e-09 eV/Angstrom Maximum stress component: 9.563839438577195e-12 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 = [[2.84677875e-17 4.97217883e-01 2.50000000e-01] [5.00000000e-01 9.97217883e-01 2.50000000e-01] [0.00000000e+00 5.02782117e-01 7.50000000e-01] [5.00000000e-01 2.78211700e-03 7.50000000e-01] [3.09879858e-01 9.63112482e-01 6.02059981e-01] [6.90120142e-01 9.63112482e-01 8.97940019e-01] [8.09879858e-01 4.63112482e-01 6.02059981e-01] [1.90120142e-01 4.63112482e-01 8.97940019e-01] [6.90120142e-01 3.68875185e-02 3.97940019e-01] [3.09879858e-01 3.68875185e-02 1.02059981e-01] [1.90120142e-01 5.36887518e-01 3.97940019e-01] [8.09879858e-01 5.36887518e-01 1.02059981e-01] [1.46443653e-01 6.53290496e-02 8.01982098e-01] [8.53556347e-01 6.53290496e-02 6.98017902e-01] [6.46443653e-01 5.65329050e-01 8.01982098e-01] [3.53556347e-01 5.65329050e-01 6.98017902e-01] [8.53556347e-01 9.34670950e-01 1.98017902e-01] [1.46443653e-01 9.34670950e-01 3.01982098e-01] [3.53556347e-01 4.34670950e-01 1.98017902e-01] [6.46443653e-01 4.34670950e-01 3.01982098e-01] [1.47238923e-01 9.33609061e-01 6.76046317e-01] [8.52761077e-01 9.33609061e-01 8.23953683e-01] [6.47238923e-01 4.33609061e-01 6.76046317e-01] [3.52761077e-01 4.33609061e-01 8.23953683e-01] [8.52761077e-01 6.63909392e-02 3.23953683e-01] [1.47238923e-01 6.63909392e-02 1.76046317e-01] [3.52761077e-01 5.66390939e-01 3.23953683e-01] [6.47238923e-01 5.66390939e-01 1.76046317e-01] [9.02262233e-02 9.58688928e-01 4.98361365e-01] [9.09773777e-01 9.58688928e-01 1.63863542e-03] [5.90226223e-01 4.58688928e-01 4.98361365e-01] [4.09773777e-01 4.58688928e-01 1.63863542e-03] [9.09773777e-01 4.13110719e-02 5.01638635e-01] [9.02262233e-02 4.13110719e-02 9.98361365e-01] [4.09773777e-01 5.41311072e-01 5.01638635e-01] [5.90226223e-01 5.41311072e-01 9.98361365e-01] [6.06349162e-01 3.17161631e-01 8.03262730e-01] [3.93650838e-01 3.17161631e-01 6.96737270e-01] [1.06349162e-01 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4.77693334e-09] [ 1.09883652e-09 -8.46831596e-09 4.77693334e-09] [-1.09883652e-09 -8.46831596e-09 -4.77693334e-09] [ 1.09883652e-09 -8.46831596e-09 4.77693334e-09] [-1.09883652e-09 -8.46831596e-09 -4.77693334e-09] [ 4.98554307e-09 2.65381936e-09 2.46670479e-09] [-4.98554307e-09 2.65381936e-09 -2.46670479e-09] [ 4.98554307e-09 2.65381936e-09 2.46670479e-09] [-4.98554307e-09 2.65381936e-09 -2.46670479e-09] [-4.98554307e-09 -2.65381936e-09 -2.46670479e-09] [ 4.98554307e-09 -2.65381936e-09 2.46670479e-09] [-4.98554307e-09 -2.65381936e-09 -2.46670479e-09] [ 4.98554307e-09 -2.65381936e-09 2.46670479e-09] [ 2.44629808e-09 7.72413970e-10 3.17098815e-09] [-2.44629808e-09 7.72413970e-10 -3.17098815e-09] [ 2.44629808e-09 7.72413970e-10 3.17098815e-09] [-2.44629808e-09 7.72413970e-10 -3.17098815e-09] [-2.44629808e-09 -7.72413970e-10 -3.17098815e-09] [ 2.44629808e-09 -7.72413970e-10 3.17098815e-09] [-2.44629808e-09 -7.72413970e-10 -3.17098815e-09] [ 2.44629808e-09 -7.72413970e-10 3.17098815e-09] 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2.95430591e-09] [-4.04312213e-09 -2.84520919e-09 -2.95430591e-09] [ 4.04312213e-09 -2.84520919e-09 2.95430591e-09] [-4.04312213e-09 -2.84520919e-09 -2.95430591e-09] [-4.04312213e-09 2.84520919e-09 -2.95430591e-09] [ 4.04312213e-09 2.84520919e-09 2.95430591e-09] [-4.04312213e-09 2.84520919e-09 -2.95430591e-09] [ 4.04312213e-09 2.84520919e-09 2.95430591e-09] [ 3.99360453e-09 -1.39019963e-09 -1.82063193e-09] [-3.99360453e-09 -1.39019963e-09 1.82063193e-09] [ 3.99360453e-09 -1.39019963e-09 -1.82063193e-09] [-3.99360453e-09 -1.39019963e-09 1.82063193e-09] [-3.99360453e-09 1.39019963e-09 1.82063193e-09] [ 3.99360453e-09 1.39019963e-09 -1.82063193e-09] [-3.99360453e-09 1.39019963e-09 1.82063193e-09] [ 3.99360453e-09 1.39019963e-09 -1.82063193e-09] [ 5.66895125e-09 -2.57124037e-09 3.61288950e-09] [-5.66895125e-09 -2.57124037e-09 -3.61288950e-09] [ 5.66895125e-09 -2.57124037e-09 3.61288950e-09] [-5.66895125e-09 -2.57124037e-09 -3.61288950e-09] [-5.66895125e-09 2.57124037e-09 -3.61288950e-09] [ 5.66895125e-09 2.57124037e-09 3.61288950e-09] [-5.66895125e-09 2.57124037e-09 -3.61288950e-09] [ 5.66895125e-09 2.57124037e-09 3.61288950e-09] [-1.22666813e-09 -1.28038030e-09 8.45421013e-10] [ 1.22666813e-09 -1.28038030e-09 -8.45421013e-10] [-1.22666813e-09 -1.28038030e-09 8.45421013e-10] [ 1.22666813e-09 -1.28038030e-09 -8.45421013e-10] [ 1.22666813e-09 1.28038030e-09 -8.45421013e-10] [-1.22666813e-09 1.28038030e-09 8.45421013e-10] [ 1.22666813e-09 1.28038030e-09 -8.45421013e-10] [-1.22666813e-09 1.28038030e-09 8.45421013e-10] [ 1.67179500e-09 -2.42951172e-09 -1.45888356e-09] [-1.67179500e-09 -2.42951172e-09 1.45888356e-09] [ 1.67179500e-09 -2.42951172e-09 -1.45888356e-09] [-1.67179500e-09 -2.42951172e-09 1.45888356e-09] [-1.67179500e-09 2.42951172e-09 1.45888356e-09] [ 1.67179500e-09 2.42951172e-09 -1.45888356e-09] [-1.67179500e-09 2.42951172e-09 1.45888356e-09] [ 1.67179500e-09 2.42951172e-09 -1.45888356e-09] [ 2.15709955e-09 4.00469935e-09 -4.69975199e-09] [-2.15709955e-09 4.00469935e-09 4.69975199e-09] [ 2.15709955e-09 4.00469935e-09 -4.69975199e-09] [-2.15709955e-09 4.00469935e-09 4.69975199e-09] [-2.15709955e-09 -4.00469935e-09 4.69975199e-09] [ 2.15709955e-09 -4.00469935e-09 -4.69975199e-09] [-2.15709955e-09 -4.00469935e-09 4.69975199e-09] [ 2.15709955e-09 -4.00469935e-09 -4.69975199e-09] [-7.97244053e-10 -3.50387177e-09 1.26225445e-09] [ 7.97244053e-10 -3.50387177e-09 -1.26225445e-09] [-7.97244053e-10 -3.50387177e-09 1.26225445e-09] [ 7.97244053e-10 -3.50387177e-09 -1.26225445e-09] [ 7.97244053e-10 3.50387177e-09 -1.26225445e-09] [-7.97244053e-10 3.50387177e-09 1.26225445e-09] [ 7.97244053e-10 3.50387177e-09 -1.26225445e-09] [-7.97244053e-10 3.50387177e-09 1.26225445e-09] [ 4.56078463e-09 2.71243953e-09 2.41138822e-10] [-4.56078463e-09 2.71243953e-09 -2.41138822e-10] [ 4.56078463e-09 2.71243953e-09 2.41138822e-10] [-4.56078463e-09 2.71243953e-09 -2.41138822e-10] [-4.56078463e-09 -2.71243953e-09 -2.41138822e-10] [ 4.56078463e-09 -2.71243953e-09 2.41138822e-10] [-4.56078463e-09 -2.71243953e-09 -2.41138822e-10] [ 4.56078463e-09 -2.71243953e-09 2.41138822e-10] [-5.08309512e-09 -2.81298994e-09 -5.87883529e-09] [ 5.08309512e-09 -2.81298994e-09 5.87883529e-09] [-5.08309512e-09 -2.81298994e-09 -5.87883529e-09] [ 5.08309512e-09 -2.81298994e-09 5.87883529e-09] [ 5.08309512e-09 2.81298994e-09 5.87883529e-09] [-5.08309512e-09 2.81298994e-09 -5.87883529e-09] [ 5.08309512e-09 2.81298994e-09 5.87883529e-09] [-5.08309512e-09 2.81298994e-09 -5.87883529e-09] [ 2.20525817e-09 -3.72514938e-09 6.70781360e-09] [-2.20525817e-09 -3.72514938e-09 -6.70781360e-09] [ 2.20525817e-09 -3.72514938e-09 6.70781360e-09] [-2.20525817e-09 -3.72514938e-09 -6.70781360e-09] [-2.20525817e-09 3.72514938e-09 -6.70781360e-09] [ 2.20525817e-09 3.72514938e-09 6.70781360e-09] [-2.20525817e-09 3.72514938e-09 -6.70781360e-09] [ 2.20525817e-09 3.72514938e-09 6.70781360e-09] [ 5.26091751e-09 -1.05295697e-09 -1.34628134e-10] [-5.26091751e-09 -1.05295697e-09 1.34628134e-10] [ 5.26091751e-09 -1.05295697e-09 -1.34628134e-10] [-5.26091751e-09 -1.05295697e-09 1.34628134e-10] [-5.26091751e-09 1.05295697e-09 1.34628134e-10] [ 5.26091751e-09 1.05295697e-09 -1.34628134e-10] [-5.26091751e-09 1.05295697e-09 1.34628134e-10] [ 5.26091751e-09 1.05295697e-09 -1.34628134e-10]] stress = [ 9.56383944e-12 7.25715772e-12 8.61861806e-12 -3.89639681e-32 3.03259463e-12 -8.67206049e-32] energy per atom = -4.4857466290266705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0