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: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_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 16:11:02 -711.076112 6.9264 BFGS: 1 16:11:03 -714.945762 2.4964 BFGS: 2 16:11:03 -715.401743 3.6748 BFGS: 3 16:11:04 -716.270768 1.1070 BFGS: 4 16:11:05 -717.033469 0.7162 BFGS: 5 16:11:05 -717.569167 0.7113 BFGS: 6 16:11:06 -718.034646 0.7541 BFGS: 7 16:11:07 -718.260675 1.3724 BFGS: 8 16:11:08 -718.520373 0.7327 BFGS: 9 16:11:08 -718.689018 0.4904 BFGS: 10 16:11:08 -718.798566 0.3756 BFGS: 11 16:11:08 -718.864643 1.0702 BFGS: 12 16:11:09 -718.941548 0.3153 BFGS: 13 16:11:09 -718.992357 0.3232 BFGS: 14 16:11:10 -719.068234 0.3279 BFGS: 15 16:11:10 -719.118964 0.3276 BFGS: 16 16:11:11 -719.170954 0.3246 BFGS: 17 16:11:12 -719.224012 0.3189 BFGS: 18 16:11:12 -719.261800 0.3139 BFGS: 19 16:11:13 -719.286925 0.3023 BFGS: 20 16:11:13 -719.310757 0.3023 BFGS: 21 16:11:14 -719.345373 0.3051 BFGS: 22 16:11:14 -719.365016 0.3064 BFGS: 23 16:11:15 -719.383470 0.3054 BFGS: 24 16:11:15 -719.402652 0.3029 BFGS: 25 16:11:16 -719.421929 0.2994 BFGS: 26 16:11:16 -719.440680 0.2957 BFGS: 27 16:11:17 -719.458796 0.2922 BFGS: 28 16:11:17 -719.476453 0.2890 BFGS: 29 16:11:18 -719.493804 0.2861 BFGS: 30 16:11:18 -719.510918 0.2833 BFGS: 31 16:11:19 -719.527813 0.2808 BFGS: 32 16:11:19 -719.544487 0.2783 BFGS: 33 16:11:20 -719.560939 0.2759 BFGS: 34 16:11:21 -719.577183 0.2735 BFGS: 35 16:11:21 -719.593243 0.2712 BFGS: 36 16:11:22 -719.609149 0.2688 BFGS: 37 16:11:22 -719.624936 0.2664 BFGS: 38 16:11:23 -719.640637 0.2640 BFGS: 39 16:11:23 -719.656281 0.2615 BFGS: 40 16:11:24 -719.671892 0.2590 BFGS: 41 16:11:25 -719.687489 0.2565 BFGS: 42 16:11:25 -719.703086 0.2539 BFGS: 43 16:11:26 -719.718692 0.2512 BFGS: 44 16:11:27 -719.734312 0.2486 BFGS: 45 16:11:28 -719.749949 0.2458 BFGS: 46 16:11:28 -719.765602 0.2431 BFGS: 47 16:11:29 -719.781269 0.2403 BFGS: 48 16:11:30 -719.796946 0.2374 BFGS: 49 16:11:30 -719.812628 0.2346 BFGS: 50 16:11:31 -719.828309 0.2317 BFGS: 51 16:11:31 -719.843983 0.2287 BFGS: 52 16:11:32 -719.859643 0.2258 BFGS: 53 16:11:33 -719.875282 0.2227 BFGS: 54 16:11:33 -719.890894 0.2197 BFGS: 55 16:11:34 -719.906470 0.2166 BFGS: 56 16:11:35 -719.922002 0.2135 BFGS: 57 16:11:36 -719.937483 0.2104 BFGS: 58 16:11:36 -719.952905 0.2073 BFGS: 59 16:11:37 -719.968262 0.2041 BFGS: 60 16:11:38 -719.983547 0.2009 BFGS: 61 16:11:38 -719.998754 0.1977 BFGS: 62 16:11:39 -720.013878 0.1945 BFGS: 63 16:11:39 -720.028911 0.1913 BFGS: 64 16:11:40 -720.043849 0.1881 BFGS: 65 16:11:40 -720.058685 0.1848 BFGS: 66 16:11:41 -720.073416 0.1816 BFGS: 67 16:11:41 -720.088035 0.1783 BFGS: 68 16:11:42 -720.102539 0.1750 BFGS: 69 16:11:42 -720.116923 0.1717 BFGS: 70 16:11:43 -720.131182 0.1683 BFGS: 71 16:11:43 -720.145313 0.1650 BFGS: 72 16:11:44 -720.159311 0.1617 BFGS: 73 16:11:44 -720.173171 0.1581 BFGS: 74 16:11:45 -720.186895 0.1547 BFGS: 75 16:11:45 -720.200462 0.1512 BFGS: 76 16:11:45 -720.213875 0.1478 BFGS: 77 16:11:46 -720.227133 0.1453 BFGS: 78 16:11:46 -720.240231 0.1432 BFGS: 79 16:11:47 -720.253166 0.1409 BFGS: 80 16:11:47 -720.265934 0.1386 BFGS: 81 16:11:48 -720.278531 0.1362 BFGS: 82 16:11:48 -720.290955 0.1337 BFGS: 83 16:11:49 -720.303201 0.1311 BFGS: 84 16:11:49 -720.315267 0.1285 BFGS: 85 16:11:49 -720.327149 0.1258 BFGS: 86 16:11:50 -720.338843 0.1230 BFGS: 87 16:11:51 -720.350348 0.1201 BFGS: 88 16:11:52 -720.361659 0.1172 BFGS: 89 16:11:52 -720.372774 0.1142 BFGS: 90 16:11:53 -720.383689 0.1111 BFGS: 91 16:11:53 -720.394402 0.1080 BFGS: 92 16:11:54 -720.404909 0.1048 BFGS: 93 16:11:54 -720.415207 0.1016 BFGS: 94 16:11:54 -720.425294 0.0983 BFGS: 95 16:11:55 -720.435166 0.0949 BFGS: 96 16:11:55 -720.444819 0.0915 BFGS: 97 16:11:56 -720.454252 0.0889 BFGS: 98 16:11:56 -720.463460 0.0866 BFGS: 99 16:11:56 -720.472440 0.0842 BFGS: 100 16:11:57 -720.481189 0.0819 BFGS: 101 16:11:57 -720.489703 0.0794 BFGS: 102 16:11:57 -720.497980 0.0770 BFGS: 103 16:11:58 -720.506015 0.0764 BFGS: 104 16:11:58 -720.513805 0.0757 BFGS: 105 16:11:58 -720.521346 0.0750 BFGS: 106 16:11:59 -720.528634 0.0741 BFGS: 107 16:12:00 -720.535666 0.0732 BFGS: 108 16:12:00 -720.542438 0.0721 BFGS: 109 16:12:01 -720.548945 0.0710 BFGS: 110 16:12:01 -720.555183 0.0697 BFGS: 111 16:12:02 -720.561148 0.0683 BFGS: 112 16:12:03 -720.566836 0.0667 BFGS: 113 16:12:04 -720.572242 0.0651 BFGS: 114 16:12:05 -720.577362 0.0632 BFGS: 115 16:12:05 -720.582191 0.0612 BFGS: 116 16:12:06 -720.586726 0.0589 BFGS: 117 16:12:07 -720.590963 0.0593 BFGS: 118 16:12:08 -720.594901 0.0606 BFGS: 119 16:12:09 -720.598539 0.0620 BFGS: 120 16:12:09 -720.601884 0.0634 BFGS: 121 16:12:10 -720.604950 0.0649 BFGS: 122 16:12:10 -720.607781 0.0664 BFGS: 123 16:12:11 -720.610500 0.0680 BFGS: 124 16:12:12 -720.613110 0.0695 BFGS: 125 16:12:12 -720.615747 0.0699 BFGS: 126 16:12:13 -720.618897 0.0693 BFGS: 127 16:12:14 -720.620984 0.0683 BFGS: 128 16:12:14 -720.622597 0.0671 BFGS: 129 16:12:15 -720.623833 0.0656 BFGS: 130 16:12:15 -720.624725 0.0639 BFGS: 131 16:12:16 -720.625335 0.0619 BFGS: 132 16:12:16 -720.625752 0.0605 BFGS: 133 16:12:17 -720.626799 0.0576 BFGS: 134 16:12:18 -720.628711 0.0534 BFGS: 135 16:12:18 -720.631085 0.0496 BFGS: 136 16:12:19 -720.632411 0.0486 BFGS: 137 16:12:20 -720.633425 0.0485 BFGS: 138 16:12:20 -720.634221 0.0488 BFGS: 139 16:12:21 -720.634882 0.0493 BFGS: 140 16:12:21 -720.635460 0.0496 BFGS: 141 16:12:22 -720.636790 0.0491 BFGS: 142 16:12:22 -720.638444 0.0471 BFGS: 143 16:12:23 -720.639568 0.0446 BFGS: 144 16:12:23 -720.640385 0.0419 BFGS: 145 16:12:24 -720.641074 0.0385 BFGS: 146 16:12:24 -720.641671 0.0353 BFGS: 147 16:12:25 -720.642654 0.0308 BFGS: 148 16:12:26 -720.644070 0.0285 BFGS: 149 16:12:26 -720.645344 0.0340 BFGS: 150 16:12:27 -720.646390 0.0340 BFGS: 151 16:12:28 -720.647505 0.0334 BFGS: 152 16:12:28 -720.648877 0.0284 BFGS: 153 16:12:29 -720.650104 0.0286 BFGS: 154 16:12:30 -720.651532 0.0286 BFGS: 155 16:12:30 -720.652383 0.0243 BFGS: 156 16:12:31 -720.652964 0.0211 BFGS: 157 16:12:31 -720.653408 0.0201 BFGS: 158 16:12:32 -720.653763 0.0206 BFGS: 159 16:12:32 -720.653991 0.0217 BFGS: 160 16:12:33 -720.654158 0.0226 BFGS: 161 16:12:33 -720.654309 0.0229 BFGS: 162 16:12:34 -720.654446 0.0225 BFGS: 163 16:12:34 -720.654560 0.0216 BFGS: 164 16:12:35 -720.654671 0.0206 BFGS: 165 16:12:35 -720.654807 0.0196 BFGS: 166 16:12:35 -720.654973 0.0188 BFGS: 167 16:12:36 -720.655145 0.0185 BFGS: 168 16:12:36 -720.655305 0.0184 BFGS: 169 16:12:37 -720.655450 0.0181 BFGS: 170 16:12:37 -720.655575 0.0175 BFGS: 171 16:12:37 -720.655677 0.0165 BFGS: 172 16:12:38 -720.655775 0.0151 BFGS: 173 16:12:38 -720.655901 0.0135 BFGS: 174 16:12:38 -720.656077 0.0124 BFGS: 175 16:12:39 -720.656274 0.0100 BFGS: 176 16:12:39 -720.656438 0.0083 BFGS: 177 16:12:40 -720.656564 0.0089 BFGS: 178 16:12:40 -720.656689 0.0083 BFGS: 179 16:12:41 -720.656834 0.0081 BFGS: 180 16:12:41 -720.656969 0.0084 BFGS: 181 16:12:42 -720.657064 0.0070 BFGS: 182 16:12:42 -720.657120 0.0046 BFGS: 183 16:12:43 -720.657155 0.0030 BFGS: 184 16:12:44 -720.657177 0.0029 BFGS: 185 16:12:44 -720.657191 0.0025 BFGS: 186 16:12:44 -720.657202 0.0024 BFGS: 187 16:12:45 -720.657213 0.0024 BFGS: 188 16:12:45 -720.657221 0.0026 BFGS: 189 16:12:45 -720.657226 0.0027 BFGS: 190 16:12:46 -720.657229 0.0026 BFGS: 191 16:12:46 -720.657231 0.0026 BFGS: 192 16:12:47 -720.657232 0.0025 BFGS: 193 16:12:47 -720.657233 0.0025 BFGS: 194 16:12:47 -720.657234 0.0025 BFGS: 195 16:12:48 -720.657234 0.0025 BFGS: 196 16:12:48 -720.657235 0.0025 BFGS: 197 16:12:48 -720.657236 0.0024 BFGS: 198 16:12:49 -720.657237 0.0024 BFGS: 199 16:12:49 -720.657239 0.0023 BFGS: 200 16:12:49 -720.657242 0.0021 BFGS: 201 16:12:50 -720.657245 0.0020 BFGS: 202 16:12:50 -720.657250 0.0019 BFGS: 203 16:12:50 -720.657254 0.0022 BFGS: 204 16:12:51 -720.657260 0.0020 BFGS: 205 16:12:51 -720.657265 0.0015 BFGS: 206 16:12:52 -720.657270 0.0019 BFGS: 207 16:12:52 -720.657274 0.0018 BFGS: 208 16:12:52 -720.657278 0.0014 BFGS: 209 16:12:53 -720.657281 0.0014 BFGS: 210 16:12:53 -720.657284 0.0012 BFGS: 211 16:12:53 -720.657286 0.0012 BFGS: 212 16:12:54 -720.657287 0.0007 BFGS: 213 16:12:54 -720.657288 0.0007 BFGS: 214 16:12:55 -720.657289 0.0006 BFGS: 215 16:12:55 -720.657289 0.0007 BFGS: 216 16:12:56 -720.657290 0.0006 BFGS: 217 16:12:56 -720.657290 0.0006 BFGS: 218 16:12:57 -720.657291 0.0006 BFGS: 219 16:12:57 -720.657291 0.0005 BFGS: 220 16:12:57 -720.657291 0.0004 BFGS: 221 16:12:58 -720.657291 0.0003 BFGS: 222 16:12:58 -720.657291 0.0003 BFGS: 223 16:12:58 -720.657291 0.0002 BFGS: 224 16:12:59 -720.657292 0.0002 BFGS: 225 16:12:59 -720.657292 0.0001 BFGS: 226 16:13:00 -720.657292 0.0001 BFGS: 227 16:13:00 -720.657292 0.0001 BFGS: 228 16:13:01 -720.657292 0.0001 BFGS: 229 16:13:01 -720.657292 0.0000 BFGS: 230 16:13:01 -720.657292 0.0000 BFGS: 231 16:13:02 -720.657292 0.0000 BFGS: 232 16:13:02 -720.657292 0.0000 BFGS: 233 16:13:03 -720.657292 0.0000 BFGS: 234 16:13:03 -720.657292 0.0000 BFGS: 235 16:13:03 -720.657292 0.0000 BFGS: 236 16:13:04 -720.657292 0.0000 BFGS: 237 16:13:04 -720.657292 0.0000 BFGS: 238 16:13:05 -720.657292 0.0000 BFGS: 239 16:13:05 -720.657292 0.0000 BFGS: 240 16:13:06 -720.657292 0.0000 BFGS: 241 16:13:06 -720.657292 0.0000 BFGS: 242 16:13:07 -720.657292 0.0000 BFGS: 243 16:13:07 -720.657292 0.0000 BFGS: 244 16:13:08 -720.657292 0.0000 BFGS: 245 16:13:09 -720.657292 0.0000 BFGS: 246 16:13:10 -720.657292 0.0000 BFGS: 247 16:13:11 -720.657292 0.0000 BFGS: 248 16:13:12 -720.657292 0.0000 BFGS: 249 16:13:12 -720.657292 0.0000 BFGS: 250 16:13:12 -720.657292 0.0000 BFGS: 251 16:13:13 -720.657292 0.0000 BFGS: 252 16:13:13 -720.657292 0.0000 BFGS: 253 16:13:14 -720.657292 0.0000 BFGS: 254 16:13:14 -720.657292 0.0000 BFGS: 255 16:13:15 -720.657292 0.0000 BFGS: 256 16:13:16 -720.657292 0.0000 BFGS: 257 16:13:16 -720.657292 0.0000 BFGS: 258 16:13:17 -720.657292 0.0000 BFGS: 259 16:13:17 -720.657292 0.0000 BFGS: 260 16:13:18 -720.657292 0.0000 BFGS: 261 16:13:18 -720.657292 0.0000 BFGS: 262 16:13:19 -720.657292 0.0000 BFGS: 263 16:13:19 -720.657292 0.0000 BFGS: 264 16:13:20 -720.657292 0.0000 BFGS: 265 16:13:21 -720.657292 0.0000 BFGS: 266 16:13:21 -720.657292 0.0000 BFGS: 267 16:13:22 -720.657292 0.0000 BFGS: 268 16:13:23 -720.657292 0.0000 BFGS: 269 16:13:23 -720.657292 0.0000 BFGS: 270 16:13:24 -720.657292 0.0000 BFGS: 271 16:13:25 -720.657292 0.0000 BFGS: 272 16:13:25 -720.657292 0.0000 BFGS: 273 16:13:26 -720.657292 0.0000 BFGS: 274 16:13:27 -720.657292 0.0000 BFGS: 275 16:13:27 -720.657292 0.0000 BFGS: 276 16:13:28 -720.657292 0.0000 BFGS: 277 16:13:28 -720.657292 0.0000 BFGS: 278 16:13:29 -720.657292 0.0000 BFGS: 279 16:13:29 -720.657292 0.0000 BFGS: 280 16:13:30 -720.657292 0.0000 BFGS: 281 16:13:30 -720.657292 0.0000 BFGS: 282 16:13:31 -720.657292 0.0000 BFGS: 283 16:13:31 -720.657292 0.0000 BFGS: 284 16:13:32 -720.657292 0.0000 BFGS: 285 16:13:32 -720.657292 0.0000 BFGS: 286 16:13:33 -720.657292 0.0000 BFGS: 287 16:13:33 -720.657292 0.0000 BFGS: 288 16:13:34 -720.657292 0.0000 Minimization converged after 288 steps. Maximum force component: 6.9546410193244146e-09 eV/Angstrom Maximum stress component: 3.488205873534364e-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 = [[3.79067884e-17 4.99298278e-01 2.50000000e-01] [5.00000000e-01 9.99298278e-01 2.50000000e-01] [8.66669683e-18 5.00701722e-01 7.50000000e-01] [5.00000000e-01 7.01722471e-04 7.50000000e-01] [3.04192158e-01 9.62658297e-01 5.94318973e-01] [6.95807842e-01 9.62658297e-01 9.05681027e-01] [8.04192158e-01 4.62658297e-01 5.94318973e-01] [1.95807842e-01 4.62658297e-01 9.05681027e-01] [6.95807842e-01 3.73417025e-02 4.05681027e-01] [3.04192158e-01 3.73417025e-02 9.43189733e-02] [1.95807842e-01 5.37341703e-01 4.05681027e-01] [8.04192158e-01 5.37341703e-01 9.43189733e-02] [1.41393406e-01 6.49011875e-02 8.00068339e-01] [8.58606594e-01 6.49011875e-02 6.99931661e-01] [6.41393406e-01 5.64901187e-01 8.00068339e-01] [3.58606594e-01 5.64901187e-01 6.99931661e-01] [8.58606594e-01 9.35098813e-01 1.99931661e-01] [1.41393406e-01 9.35098813e-01 3.00068339e-01] [3.58606594e-01 4.35098813e-01 1.99931661e-01] [6.41393406e-01 4.35098813e-01 3.00068339e-01] [1.43813553e-01 9.30502584e-01 6.73231637e-01] [8.56186447e-01 9.30502584e-01 8.26768363e-01] [6.43813553e-01 4.30502584e-01 6.73231637e-01] [3.56186447e-01 4.30502584e-01 8.26768363e-01] [8.56186447e-01 6.94974164e-02 3.26768363e-01] [1.43813553e-01 6.94974164e-02 1.73231637e-01] [3.56186447e-01 5.69497416e-01 3.26768363e-01] [6.43813553e-01 5.69497416e-01 1.73231637e-01] [8.93786948e-02 9.57482180e-01 4.96130327e-01] [9.10621305e-01 9.57482180e-01 3.86967323e-03] [5.89378695e-01 4.57482180e-01 4.96130327e-01] [4.10621305e-01 4.57482180e-01 3.86967323e-03] [9.10621305e-01 4.25178200e-02 5.03869673e-01] [8.93786948e-02 4.25178200e-02 9.96130327e-01] [4.10621305e-01 5.42517820e-01 5.03869673e-01] [5.89378695e-01 5.42517820e-01 9.96130327e-01] [6.04196235e-01 3.15013238e-01 8.05667820e-01] [3.95803765e-01 3.15013238e-01 6.94332180e-01] [1.04196235e-01 8.15013238e-01 8.05667820e-01] [8.95803765e-01 8.15013238e-01 6.94332180e-01] [3.95803765e-01 6.84986762e-01 1.94332180e-01] [6.04196235e-01 6.84986762e-01 3.05667820e-01] [8.95803765e-01 1.84986762e-01 1.94332180e-01] [1.04196235e-01 1.84986762e-01 3.05667820e-01] [5.38922855e-01 2.46210191e-01 6.80764833e-01] [4.61077145e-01 2.46210191e-01 8.19235167e-01] [3.89228546e-02 7.46210191e-01 6.80764833e-01] [9.61077145e-01 7.46210191e-01 8.19235167e-01] [4.61077145e-01 7.53789809e-01 3.19235167e-01] [5.38922855e-01 7.53789809e-01 1.80764833e-01] [9.61077145e-01 2.53789809e-01 3.19235167e-01] [3.89228546e-02 2.53789809e-01 1.80764833e-01] [7.80623233e-01 1.25639281e-01 6.33502995e-01] [2.19376767e-01 1.25639281e-01 8.66497005e-01] [2.80623233e-01 6.25639281e-01 6.33502995e-01] [7.19376767e-01 6.25639281e-01 8.66497005e-01] [2.19376767e-01 8.74360719e-01 3.66497005e-01] [7.80623233e-01 8.74360719e-01 1.33502995e-01] [7.19376767e-01 3.74360719e-01 3.66497005e-01] [2.80623233e-01 3.74360719e-01 1.33502995e-01] [2.50316979e-01 7.55762839e-01 7.57977958e-01] [7.49683021e-01 7.55762839e-01 7.42022042e-01] [7.50316979e-01 2.55762839e-01 7.57977958e-01] [2.49683021e-01 2.55762839e-01 7.42022042e-01] [7.49683021e-01 2.44237161e-01 2.42022042e-01] [2.50316979e-01 2.44237161e-01 2.57977958e-01] [2.49683021e-01 7.44237161e-01 2.42022042e-01] [7.50316979e-01 7.44237161e-01 2.57977958e-01] [6.69747813e-01 2.23372581e-01 8.91826622e-01] [3.30252187e-01 2.23372581e-01 6.08173378e-01] [1.69747813e-01 7.23372581e-01 8.91826622e-01] [8.30252187e-01 7.23372581e-01 6.08173378e-01] [3.30252187e-01 7.76627419e-01 1.08173378e-01] [6.69747813e-01 7.76627419e-01 3.91826622e-01] [8.30252187e-01 2.76627419e-01 1.08173378e-01] [1.69747813e-01 2.76627419e-01 3.91826622e-01] [6.99083039e-01 9.30526714e-02 7.64828026e-01] [3.00916961e-01 9.30526714e-02 7.35171974e-01] [1.99083039e-01 5.93052671e-01 7.64828026e-01] [8.00916961e-01 5.93052671e-01 7.35171974e-01] [3.00916961e-01 9.06947329e-01 2.35171974e-01] [6.99083039e-01 9.06947329e-01 2.64828026e-01] [8.00916961e-01 4.06947329e-01 2.35171974e-01] [1.99083039e-01 4.06947329e-01 2.64828026e-01] [5.53436790e-01 9.59947885e-02 5.95483866e-01] [4.46563210e-01 9.59947885e-02 9.04516134e-01] [5.34367901e-02 5.95994789e-01 5.95483866e-01] [9.46563210e-01 5.95994789e-01 9.04516134e-01] [4.46563210e-01 9.04005211e-01 4.04516134e-01] [5.53436790e-01 9.04005211e-01 9.54838656e-02] [9.46563210e-01 4.04005211e-01 4.04516134e-01] [5.34367901e-02 4.04005211e-01 9.54838656e-02] [2.28099354e-01 8.72476918e-01 5.99746399e-01] [7.71900646e-01 8.72476918e-01 9.00253601e-01] [7.28099354e-01 3.72476918e-01 5.99746399e-01] [2.71900646e-01 3.72476918e-01 9.00253601e-01] [7.71900646e-01 1.27523082e-01 4.00253601e-01] [2.28099354e-01 1.27523082e-01 9.97463989e-02] [2.71900646e-01 6.27523082e-01 4.00253601e-01] [7.28099354e-01 6.27523082e-01 9.97463989e-02] [5.36946277e-01 7.46489652e-01 8.09336664e-01] [4.63053723e-01 7.46489652e-01 6.90663336e-01] [3.69462773e-02 2.46489652e-01 8.09336664e-01] [9.63053723e-01 2.46489652e-01 6.90663336e-01] [4.63053723e-01 2.53510348e-01 1.90663336e-01] [5.36946277e-01 2.53510348e-01 3.09336664e-01] [9.63053723e-01 7.53510348e-01 1.90663336e-01] [3.69462773e-02 7.53510348e-01 3.09336664e-01] [4.76063815e-01 6.57379350e-01 4.99065171e-01] [5.23936185e-01 6.57379350e-01 9.34828564e-04] [9.76063815e-01 1.57379350e-01 4.99065171e-01] [2.39361852e-02 1.57379350e-01 9.34828564e-04] [5.23936185e-01 3.42620650e-01 5.00934829e-01] [4.76063815e-01 3.42620650e-01 9.99065171e-01] [2.39361852e-02 8.42620650e-01 5.00934829e-01] [9.76063815e-01 8.42620650e-01 9.99065171e-01] [6.04418344e-01 6.78766459e-01 6.78315008e-01] [3.95581656e-01 6.78766459e-01 8.21684992e-01] [1.04418344e-01 1.78766459e-01 6.78315008e-01] [8.95581656e-01 1.78766459e-01 8.21684992e-01] [3.95581656e-01 3.21233541e-01 3.21684992e-01] [6.04418344e-01 3.21233541e-01 1.78315008e-01] [8.95581656e-01 8.21233541e-01 3.21684992e-01] [1.04418344e-01 8.21233541e-01 1.78315008e-01] [5.65407705e-01 6.13949929e-01 4.95223726e-01] [4.34592295e-01 6.13949929e-01 4.77627410e-03] [6.54077045e-02 1.13949929e-01 4.95223726e-01] [9.34592295e-01 1.13949929e-01 4.77627410e-03] [4.34592295e-01 3.86050071e-01 5.04776274e-01] [5.65407705e-01 3.86050071e-01 9.95223726e-01] [9.34592295e-01 8.86050071e-01 5.04776274e-01] [6.54077045e-02 8.86050071e-01 9.95223726e-01] [4.44880850e-01 8.99378502e-01 6.44439022e-01] [5.55119150e-01 8.99378502e-01 8.55560978e-01] [9.44880850e-01 3.99378502e-01 6.44439022e-01] [5.51191499e-02 3.99378502e-01 8.55560978e-01] [5.55119150e-01 1.00621498e-01 3.55560978e-01] [4.44880850e-01 1.00621498e-01 1.44439022e-01] [5.51191499e-02 6.00621498e-01 3.55560978e-01] [9.44880850e-01 6.00621498e-01 1.44439022e-01] [6.71479072e-01 7.86896774e-01 6.27147251e-01] [3.28520928e-01 7.86896774e-01 8.72852749e-01] [1.71479072e-01 2.86896774e-01 6.27147251e-01] [8.28520928e-01 2.86896774e-01 8.72852749e-01] [3.28520928e-01 2.13103226e-01 3.72852749e-01] [6.71479072e-01 2.13103226e-01 1.27147251e-01] [8.28520928e-01 7.13103226e-01 3.72852749e-01] [1.71479072e-01 7.13103226e-01 1.27147251e-01] [6.40025122e-01 9.21517008e-01 7.40462836e-01] [3.59974878e-01 9.21517008e-01 7.59537164e-01] [1.40025122e-01 4.21517008e-01 7.40462836e-01] [8.59974878e-01 4.21517008e-01 7.59537164e-01] [3.59974878e-01 7.84829925e-02 2.59537164e-01] [6.40025122e-01 7.84829925e-02 2.40462836e-01] [8.59974878e-01 5.78482992e-01 2.59537164e-01] [1.40025122e-01 5.78482992e-01 2.40462836e-01] [6.41601937e-01 5.11836181e-02 6.01876556e-01] [3.58398063e-01 5.11836181e-02 8.98123444e-01] [1.41601937e-01 5.51183618e-01 6.01876556e-01] [8.58398063e-01 5.51183618e-01 8.98123444e-01] [3.58398063e-01 9.48816382e-01 3.98123444e-01] [6.41601937e-01 9.48816382e-01 1.01876556e-01] [8.58398063e-01 4.48816382e-01 3.98123444e-01] [1.41601937e-01 4.48816382e-01 1.01876556e-01]] cellpar = Cell([[25.62920594485601, -2.400975271816461e-19, 0.04903041202356014], [-1.5169308941917412e-19, 14.696782221009606, -7.829043505875792e-18], [0.7695210965122092, -5.082521528708183e-18, 10.137104124385885]]) forces = [[-2.16383783e-29 2.09643389e-09 -1.11677998e-27] [-2.16431209e-29 2.09643389e-09 -1.11684246e-27] [ 2.03747609e-29 -2.09643389e-09 1.11677756e-27] [ 2.29019958e-29 -2.09643389e-09 1.11678240e-27] [ 3.40814627e-09 3.34636910e-11 -2.76195677e-09] [-3.40814627e-09 3.34636910e-11 2.76195677e-09] [ 3.40814627e-09 3.34636910e-11 -2.76195677e-09] [-3.40814627e-09 3.34636910e-11 2.76195677e-09] [-3.40814627e-09 -3.34636910e-11 2.76195677e-09] [ 3.40814627e-09 -3.34636910e-11 -2.76195677e-09] [-3.40814627e-09 -3.34636910e-11 2.76195677e-09] [ 3.40814627e-09 -3.34636910e-11 -2.76195677e-09] [-8.87523109e-10 2.86092053e-09 -2.75824481e-09] [ 8.87523109e-10 2.86092053e-09 2.75824481e-09] [-8.87523109e-10 2.86092053e-09 -2.75824481e-09] [ 8.87523109e-10 2.86092053e-09 2.75824481e-09] [ 8.87523109e-10 -2.86092053e-09 2.75824481e-09] [-8.87523109e-10 -2.86092053e-09 -2.75824481e-09] [ 8.87523109e-10 -2.86092053e-09 2.75824481e-09] [-8.87523109e-10 -2.86092053e-09 -2.75824481e-09] [-4.25503106e-09 -9.12557801e-10 1.12833848e-09] [ 4.25503106e-09 -9.12557801e-10 -1.12833848e-09] [-4.25503106e-09 -9.12557801e-10 1.12833848e-09] [ 4.25503106e-09 -9.12557801e-10 -1.12833848e-09] [ 4.25503106e-09 9.12557801e-10 -1.12833848e-09] [-4.25503106e-09 9.12557801e-10 1.12833848e-09] [ 4.25503106e-09 9.12557801e-10 -1.12833848e-09] [-4.25503106e-09 9.12557801e-10 1.12833848e-09] [-2.37899424e-10 -4.89163457e-09 -1.27837790e-09] [ 2.37899424e-10 -4.89163457e-09 1.27837790e-09] [-2.37899424e-10 -4.89163457e-09 -1.27837790e-09] [ 2.37899424e-10 -4.89163457e-09 1.27837790e-09] [ 2.37899424e-10 4.89163457e-09 1.27837790e-09] [-2.37899424e-10 4.89163457e-09 -1.27837790e-09] [ 2.37899424e-10 4.89163457e-09 1.27837790e-09] [-2.37899424e-10 4.89163457e-09 -1.27837790e-09] [-6.10233990e-09 3.69043520e-09 4.63589091e-09] [ 6.10233990e-09 3.69043520e-09 -4.63589091e-09] [-6.10233990e-09 3.69043520e-09 4.63589091e-09] [ 6.10233990e-09 3.69043520e-09 -4.63589091e-09] [ 6.10233990e-09 -3.69043520e-09 -4.63589091e-09] [-6.10233990e-09 -3.69043520e-09 4.63589091e-09] [ 6.10233990e-09 -3.69043520e-09 -4.63589091e-09] [-6.10233990e-09 -3.69043520e-09 4.63589091e-09] [ 4.73530006e-10 -6.41989308e-09 1.19658034e-09] [-4.73530006e-10 -6.41989308e-09 -1.19658034e-09] [ 4.73530006e-10 -6.41989308e-09 1.19658034e-09] [-4.73530006e-10 -6.41989308e-09 -1.19658034e-09] [-4.73530006e-10 6.41989308e-09 -1.19658034e-09] [ 4.73530006e-10 6.41989308e-09 1.19658034e-09] [-4.73530006e-10 6.41989308e-09 -1.19658034e-09] [ 4.73530006e-10 6.41989308e-09 1.19658034e-09] [-2.83250980e-09 3.13695860e-10 2.59748840e-09] [ 2.83250980e-09 3.13695860e-10 -2.59748840e-09] [-2.83250980e-09 3.13695860e-10 2.59748840e-09] [ 2.83250980e-09 3.13695860e-10 -2.59748840e-09] [ 2.83250980e-09 -3.13695860e-10 -2.59748840e-09] [-2.83250980e-09 -3.13695860e-10 2.59748840e-09] [ 2.83250980e-09 -3.13695860e-10 -2.59748840e-09] [-2.83250980e-09 -3.13695860e-10 2.59748840e-09] [ 7.65691446e-10 2.66963317e-09 3.74676336e-09] [-7.65691446e-10 2.66963317e-09 -3.74676336e-09] [ 7.65691446e-10 2.66963317e-09 3.74676336e-09] [-7.65691446e-10 2.66963317e-09 -3.74676336e-09] [-7.65691446e-10 -2.66963317e-09 -3.74676336e-09] [ 7.65691446e-10 -2.66963317e-09 3.74676336e-09] [-7.65691446e-10 -2.66963317e-09 -3.74676336e-09] [ 7.65691446e-10 -2.66963317e-09 3.74676336e-09] [-5.56580630e-09 2.47914404e-09 -1.79971759e-09] [ 5.56580630e-09 2.47914404e-09 1.79971759e-09] [-5.56580630e-09 2.47914404e-09 -1.79971759e-09] [ 5.56580630e-09 2.47914404e-09 1.79971759e-09] [ 5.56580630e-09 -2.47914404e-09 1.79971759e-09] [-5.56580630e-09 -2.47914404e-09 -1.79971759e-09] [ 5.56580630e-09 -2.47914404e-09 1.79971759e-09] [-5.56580630e-09 -2.47914404e-09 -1.79971759e-09] [-4.93385769e-09 8.01155594e-10 2.92483457e-09] [ 4.93385769e-09 8.01155594e-10 -2.92483457e-09] [-4.93385769e-09 8.01155594e-10 2.92483457e-09] [ 4.93385769e-09 8.01155594e-10 -2.92483457e-09] [ 4.93385769e-09 -8.01155594e-10 -2.92483457e-09] [-4.93385769e-09 -8.01155594e-10 2.92483457e-09] [ 4.93385769e-09 -8.01155594e-10 -2.92483457e-09] [-4.93385769e-09 -8.01155594e-10 2.92483457e-09] [-2.98223412e-09 -4.55384930e-09 -3.32408202e-09] [ 2.98223412e-09 -4.55384930e-09 3.32408202e-09] [-2.98223412e-09 -4.55384930e-09 -3.32408202e-09] [ 2.98223412e-09 -4.55384930e-09 3.32408202e-09] [ 2.98223412e-09 4.55384930e-09 3.32408202e-09] [-2.98223412e-09 4.55384930e-09 -3.32408202e-09] [ 2.98223412e-09 4.55384930e-09 3.32408202e-09] [-2.98223412e-09 4.55384930e-09 -3.32408202e-09] [-7.65834697e-10 2.80923360e-09 1.77349401e-09] [ 7.65834697e-10 2.80923360e-09 -1.77349401e-09] [-7.65834697e-10 2.80923360e-09 1.77349401e-09] [ 7.65834697e-10 2.80923360e-09 -1.77349401e-09] [ 7.65834697e-10 -2.80923360e-09 -1.77349401e-09] [-7.65834697e-10 -2.80923360e-09 1.77349401e-09] [ 7.65834697e-10 -2.80923360e-09 -1.77349401e-09] [-7.65834697e-10 -2.80923360e-09 1.77349401e-09] [-2.43339097e-10 1.55334421e-09 5.00758086e-10] [ 2.43339097e-10 1.55334421e-09 -5.00758086e-10] [-2.43339097e-10 1.55334421e-09 5.00758086e-10] [ 2.43339097e-10 1.55334421e-09 -5.00758086e-10] [ 2.43339097e-10 -1.55334421e-09 -5.00758086e-10] [-2.43339097e-10 -1.55334421e-09 5.00758086e-10] [ 2.43339097e-10 -1.55334421e-09 -5.00758086e-10] [-2.43339097e-10 -1.55334421e-09 5.00758086e-10] [-3.25966185e-09 2.93009802e-09 -1.69509483e-09] [ 3.25966185e-09 2.93009802e-09 1.69509483e-09] [-3.25966185e-09 2.93009802e-09 -1.69509483e-09] [ 3.25966185e-09 2.93009802e-09 1.69509483e-09] [ 3.25966185e-09 -2.93009802e-09 1.69509483e-09] [-3.25966185e-09 -2.93009802e-09 -1.69509483e-09] [ 3.25966185e-09 -2.93009802e-09 1.69509483e-09] [-3.25966185e-09 -2.93009802e-09 -1.69509483e-09] [-3.84571959e-09 9.44943907e-10 -4.41740231e-10] [ 3.84571959e-09 9.44943907e-10 4.41740231e-10] [-3.84571959e-09 9.44943907e-10 -4.41740231e-10] [ 3.84571959e-09 9.44943907e-10 4.41740231e-10] [ 3.84571959e-09 -9.44943907e-10 4.41740231e-10] [-3.84571959e-09 -9.44943907e-10 -4.41740231e-10] [ 3.84571959e-09 -9.44943907e-10 4.41740231e-10] [-3.84571959e-09 -9.44943907e-10 -4.41740231e-10] [-6.95464102e-09 -5.89650388e-09 3.29514828e-09] [ 6.95464102e-09 -5.89650388e-09 -3.29514828e-09] [-6.95464102e-09 -5.89650388e-09 3.29514828e-09] [ 6.95464102e-09 -5.89650388e-09 -3.29514828e-09] [ 6.95464102e-09 5.89650388e-09 -3.29514828e-09] [-6.95464102e-09 5.89650388e-09 3.29514828e-09] [ 6.95464102e-09 5.89650388e-09 -3.29514828e-09] [-6.95464102e-09 5.89650388e-09 3.29514828e-09] [-9.45945108e-10 3.18951424e-10 4.02377902e-09] [ 9.45945108e-10 3.18951424e-10 -4.02377902e-09] [-9.45945108e-10 3.18951424e-10 4.02377902e-09] [ 9.45945108e-10 3.18951424e-10 -4.02377902e-09] [ 9.45945108e-10 -3.18951424e-10 -4.02377902e-09] [-9.45945108e-10 -3.18951424e-10 4.02377902e-09] [ 9.45945108e-10 -3.18951424e-10 -4.02377902e-09] [-9.45945108e-10 -3.18951424e-10 4.02377902e-09] [-5.80409812e-09 2.18049693e-09 -3.48563540e-09] [ 5.80409812e-09 2.18049693e-09 3.48563540e-09] [-5.80409812e-09 2.18049693e-09 -3.48563540e-09] [ 5.80409812e-09 2.18049693e-09 3.48563540e-09] [ 5.80409812e-09 -2.18049693e-09 3.48563540e-09] [-5.80409812e-09 -2.18049693e-09 -3.48563540e-09] [ 5.80409812e-09 -2.18049693e-09 3.48563540e-09] [-5.80409812e-09 -2.18049693e-09 -3.48563540e-09] [ 1.01425801e-10 2.36370457e-09 -1.61258794e-09] [-1.01425801e-10 2.36370457e-09 1.61258794e-09] [ 1.01425801e-10 2.36370457e-09 -1.61258794e-09] [-1.01425801e-10 2.36370457e-09 1.61258794e-09] [-1.01425801e-10 -2.36370457e-09 1.61258794e-09] [ 1.01425801e-10 -2.36370457e-09 -1.61258794e-09] [-1.01425801e-10 -2.36370457e-09 1.61258794e-09] [ 1.01425801e-10 -2.36370457e-09 -1.61258794e-09] [-2.44398582e-09 2.81192884e-09 2.92540315e-10] [ 2.44398582e-09 2.81192884e-09 -2.92540315e-10] [-2.44398582e-09 2.81192884e-09 2.92540315e-10] [ 2.44398582e-09 2.81192884e-09 -2.92540315e-10] [ 2.44398582e-09 -2.81192884e-09 -2.92540315e-10] [-2.44398582e-09 -2.81192884e-09 2.92540315e-10] [ 2.44398582e-09 -2.81192884e-09 -2.92540315e-10] [-2.44398582e-09 -2.81192884e-09 2.92540315e-10]] stress = [ 1.30646387e-11 -1.55607597e-11 3.48820587e-11 -5.33938772e-27 -1.94018607e-11 2.96991294e-27] energy per atom = -4.394251778417344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0