element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 12:11:27 -1187.886958 4.810422 BFGS: 1 12:11:28 -1195.388270 2.250870 BFGS: 2 12:11:29 -1197.951282 1.243745 BFGS: 3 12:11:30 -1201.230820 0.959453 BFGS: 4 12:11:32 -1202.996271 1.096882 BFGS: 5 12:11:33 -1203.567979 0.467690 BFGS: 6 12:11:34 -1203.791056 0.365384 BFGS: 7 12:11:35 -1203.988853 0.396484 BFGS: 8 12:11:36 -1204.178178 0.443713 BFGS: 9 12:11:37 -1204.414243 0.327206 BFGS: 10 12:11:38 -1204.544054 0.264652 BFGS: 11 12:11:39 -1204.599627 0.242893 BFGS: 12 12:11:40 -1204.634969 0.229018 BFGS: 13 12:11:41 -1204.672424 0.222305 BFGS: 14 12:11:42 -1204.699940 0.228265 BFGS: 15 12:11:43 -1204.713756 0.240071 BFGS: 16 12:11:44 -1204.722816 0.251612 BFGS: 17 12:11:45 -1204.731131 0.260915 BFGS: 18 12:11:46 -1204.740677 0.266834 BFGS: 19 12:11:47 -1204.754545 0.268471 BFGS: 20 12:11:48 -1204.771470 0.266114 BFGS: 21 12:11:49 -1204.789647 0.262447 BFGS: 22 12:11:50 -1204.808779 0.258536 BFGS: 23 12:11:51 -1204.828458 0.254696 BFGS: 24 12:11:52 -1204.848401 0.251017 BFGS: 25 12:11:53 -1204.868433 0.247511 BFGS: 26 12:11:54 -1204.888449 0.244165 BFGS: 27 12:11:55 -1204.908391 0.240954 BFGS: 28 12:11:56 -1204.928220 0.237857 BFGS: 29 12:11:57 -1204.947915 0.234852 BFGS: 30 12:11:59 -1204.967456 0.231918 BFGS: 31 12:12:00 -1204.986830 0.229038 BFGS: 32 12:12:01 -1205.006023 0.226198 BFGS: 33 12:12:03 -1205.025024 0.223384 BFGS: 34 12:12:04 -1205.043821 0.220584 BFGS: 35 12:12:05 -1205.062404 0.217790 BFGS: 36 12:12:07 -1205.080764 0.214992 BFGS: 37 12:12:08 -1205.098890 0.212184 BFGS: 38 12:12:10 -1205.116775 0.209358 BFGS: 39 12:12:11 -1205.134412 0.206510 BFGS: 40 12:12:13 -1205.151796 0.203636 BFGS: 41 12:12:14 -1205.168920 0.200731 BFGS: 42 12:12:15 -1205.185780 0.197792 BFGS: 43 12:12:16 -1205.202373 0.194817 BFGS: 44 12:12:18 -1205.218695 0.191803 BFGS: 45 12:12:19 -1205.234744 0.188749 BFGS: 46 12:12:20 -1205.250518 0.185652 BFGS: 47 12:12:21 -1205.266015 0.182513 BFGS: 48 12:12:22 -1205.281233 0.179329 BFGS: 49 12:12:23 -1205.296173 0.176101 BFGS: 50 12:12:24 -1205.310832 0.172828 BFGS: 51 12:12:25 -1205.325210 0.169509 BFGS: 52 12:12:26 -1205.339306 0.166145 BFGS: 53 12:12:27 -1205.353120 0.162734 BFGS: 54 12:12:29 -1205.366650 0.159278 BFGS: 55 12:12:30 -1205.379896 0.155776 BFGS: 56 12:12:31 -1205.392857 0.152227 BFGS: 57 12:12:32 -1205.405532 0.148634 BFGS: 58 12:12:33 -1205.417920 0.144994 BFGS: 59 12:12:34 -1205.430020 0.141309 BFGS: 60 12:12:35 -1205.441831 0.137578 BFGS: 61 12:12:36 -1205.453350 0.133803 BFGS: 62 12:12:37 -1205.464577 0.129982 BFGS: 63 12:12:38 -1205.475509 0.126115 BFGS: 64 12:12:40 -1205.486145 0.122204 BFGS: 65 12:12:41 -1205.496482 0.118248 BFGS: 66 12:12:42 -1205.506518 0.114246 BFGS: 67 12:12:43 -1205.516251 0.110198 BFGS: 68 12:12:44 -1205.525677 0.106106 BFGS: 69 12:12:45 -1205.534793 0.101969 BFGS: 70 12:12:46 -1205.543597 0.097783 BFGS: 71 12:12:47 -1205.552084 0.093551 BFGS: 72 12:12:49 -1205.560251 0.089271 BFGS: 73 12:12:50 -1205.568094 0.084943 BFGS: 74 12:12:51 -1205.575609 0.080565 BFGS: 75 12:12:53 -1205.582790 0.076136 BFGS: 76 12:12:54 -1205.589634 0.071654 BFGS: 77 12:12:55 -1205.596134 0.067118 BFGS: 78 12:12:56 -1205.602285 0.062525 BFGS: 79 12:12:57 -1205.608081 0.057873 BFGS: 80 12:12:58 -1205.613515 0.053157 BFGS: 81 12:13:00 -1205.618579 0.048374 BFGS: 82 12:13:01 -1205.623266 0.043517 BFGS: 83 12:13:02 -1205.627567 0.038580 BFGS: 84 12:13:03 -1205.631472 0.033694 BFGS: 85 12:13:04 -1205.634954 0.028367 BFGS: 86 12:13:05 -1205.638037 0.024252 BFGS: 87 12:13:06 -1205.640675 0.021599 BFGS: 88 12:13:08 -1205.642864 0.018796 BFGS: 89 12:13:09 -1205.644584 0.017174 BFGS: 90 12:13:10 -1205.645826 0.015751 BFGS: 91 12:13:11 -1205.646438 0.013713 BFGS: 92 12:13:12 -1205.647067 0.010441 BFGS: 93 12:13:13 -1205.647929 0.006109 BFGS: 94 12:13:14 -1205.648276 0.003264 BFGS: 95 12:13:16 -1205.648320 0.000646 BFGS: 96 12:13:17 -1205.648317 0.000285 BFGS: 97 12:13:18 -1205.648317 0.000215 BFGS: 98 12:13:19 -1205.648317 0.000168 BFGS: 99 12:13:20 -1205.648317 0.000096 BFGS: 100 12:13:21 -1205.648317 0.000067 BFGS: 101 12:13:23 -1205.648317 0.000037 BFGS: 102 12:13:24 -1205.648317 0.000030 BFGS: 103 12:13:25 -1205.648317 0.000022 BFGS: 104 12:13:26 -1205.648317 0.000023 BFGS: 105 12:13:27 -1205.648317 0.000016 BFGS: 106 12:13:28 -1205.648317 0.000007 BFGS: 107 12:13:29 -1205.648317 0.000007 BFGS: 108 12:13:30 -1205.648317 0.000007 BFGS: 109 12:13:32 -1205.648317 0.000007 BFGS: 110 12:13:33 -1205.648317 0.000007 BFGS: 111 12:13:34 -1205.648317 0.000006 BFGS: 112 12:13:35 -1205.648317 0.000006 BFGS: 113 12:13:36 -1205.648317 0.000006 BFGS: 114 12:13:37 -1205.648317 0.000005 BFGS: 115 12:13:39 -1205.648317 0.000008 BFGS: 116 12:13:40 -1205.648317 0.000013 BFGS: 117 12:13:41 -1205.648317 0.000022 BFGS: 118 12:13:42 -1205.648317 0.000036 BFGS: 119 12:13:43 -1205.648317 0.000058 BFGS: 120 12:13:44 -1205.648316 0.000094 BFGS: 121 12:13:46 -1205.648316 0.000152 BFGS: 122 12:13:47 -1205.648316 0.000228 BFGS: 123 12:13:48 -1205.648316 0.000276 BFGS: 124 12:13:49 -1205.648315 0.000310 BFGS: 125 12:13:50 -1205.648315 0.000335 BFGS: 126 12:13:51 -1205.648315 0.000354 BFGS: 127 12:13:53 -1205.648315 0.000371 BFGS: 128 12:13:54 -1205.648315 0.000384 BFGS: 129 12:13:55 -1205.648315 0.000397 BFGS: 130 12:13:56 -1205.648315 0.000415 BFGS: 131 12:13:57 -1205.648315 0.000433 BFGS: 132 12:13:58 -1205.648315 0.000453 BFGS: 133 12:13:59 -1205.648315 0.000473 BFGS: 134 12:14:00 -1205.648315 0.000493 BFGS: 135 12:14:01 -1205.648315 0.000515 BFGS: 136 12:14:02 -1205.648315 0.000537 BFGS: 137 12:14:03 -1205.648315 0.000560 BFGS: 138 12:14:04 -1205.648315 0.000585 BFGS: 139 12:14:05 -1205.648315 0.000610 BFGS: 140 12:14:06 -1205.648315 0.000636 BFGS: 141 12:14:08 -1205.648315 0.000663 BFGS: 142 12:14:09 -1205.648315 0.000691 BFGS: 143 12:14:10 -1205.648315 0.000720 BFGS: 144 12:14:11 -1205.648315 0.000750 BFGS: 145 12:14:12 -1205.648315 0.000780 BFGS: 146 12:14:13 -1205.648315 0.000811 BFGS: 147 12:14:14 -1205.648315 0.000843 BFGS: 148 12:14:15 -1205.648315 0.000875 BFGS: 149 12:14:16 -1205.648315 0.000907 BFGS: 150 12:14:17 -1205.648315 0.000940 BFGS: 151 12:14:18 -1205.648315 0.000972 BFGS: 152 12:14:20 -1205.648315 0.001004 BFGS: 153 12:14:21 -1205.648315 0.001035 BFGS: 154 12:14:22 -1205.648315 0.001066 BFGS: 155 12:14:23 -1205.648315 0.001095 BFGS: 156 12:14:24 -1205.648315 0.001123 BFGS: 157 12:14:25 -1205.648315 0.001150 BFGS: 158 12:14:26 -1205.648315 0.001174 BFGS: 159 12:14:27 -1205.648315 0.001197 BFGS: 160 12:14:29 -1205.648315 0.001217 BFGS: 161 12:14:30 -1205.648315 0.001235 BFGS: 162 12:14:31 -1205.648315 0.001251 BFGS: 163 12:14:32 -1205.648315 0.001264 BFGS: 164 12:14:33 -1205.648315 0.001275 BFGS: 165 12:14:34 -1205.648315 0.001283 BFGS: 166 12:14:34 -1205.648315 0.001289 BFGS: 167 12:14:35 -1205.648315 0.001293 BFGS: 168 12:14:37 -1205.648315 0.001294 BFGS: 169 12:14:38 -1205.648315 0.001294 BFGS: 170 12:14:38 -1205.648315 0.001290 BFGS: 171 12:14:39 -1205.648315 0.001285 BFGS: 172 12:14:41 -1205.648315 0.001278 BFGS: 173 12:14:42 -1205.648315 0.001269 BFGS: 174 12:14:42 -1205.648315 0.001259 BFGS: 175 12:14:43 -1205.648315 0.001246 BFGS: 176 12:14:45 -1205.648315 0.001233 BFGS: 177 12:14:45 -1205.648315 0.001218 BFGS: 178 12:14:47 -1205.648315 0.001202 BFGS: 179 12:14:48 -1205.648315 0.001184 BFGS: 180 12:14:49 -1205.648315 0.001166 BFGS: 181 12:14:49 -1205.648315 0.001147 BFGS: 182 12:14:51 -1205.648315 0.001127 BFGS: 183 12:14:52 -1205.648316 0.001106 BFGS: 184 12:14:52 -1205.648316 0.001085 BFGS: 185 12:14:53 -1205.648316 0.001063 BFGS: 186 12:14:54 -1205.648316 0.001041 BFGS: 187 12:14:55 -1205.648316 0.001018 BFGS: 188 12:14:56 -1205.648316 0.000994 BFGS: 189 12:14:57 -1205.648316 0.000970 BFGS: 190 12:14:58 -1205.648316 0.000945 BFGS: 191 12:14:58 -1205.648317 0.000921 BFGS: 192 12:14:59 -1205.648317 0.000895 BFGS: 193 12:15:00 -1205.648317 0.000869 BFGS: 194 12:15:01 -1205.648317 0.000843 BFGS: 195 12:15:02 -1205.648317 0.000817 BFGS: 196 12:15:03 -1205.648317 0.000790 BFGS: 197 12:15:04 -1205.648317 0.000763 BFGS: 198 12:15:05 -1205.648317 0.000736 BFGS: 199 12:15:06 -1205.648317 0.000716 BFGS: 200 12:15:07 -1205.648318 0.000697 BFGS: 201 12:15:08 -1205.648318 0.000677 BFGS: 202 12:15:09 -1205.648318 0.000658 BFGS: 203 12:15:10 -1205.648318 0.000638 BFGS: 204 12:15:11 -1205.648318 0.000619 BFGS: 205 12:15:12 -1205.648318 0.000599 BFGS: 206 12:15:13 -1205.648318 0.000580 BFGS: 207 12:15:14 -1205.648318 0.000560 BFGS: 208 12:15:14 -1205.648318 0.000541 BFGS: 209 12:15:15 -1205.648318 0.000522 BFGS: 210 12:15:16 -1205.648318 0.000502 BFGS: 211 12:15:17 -1205.648318 0.000483 BFGS: 212 12:15:18 -1205.648318 0.000464 BFGS: 213 12:15:19 -1205.648318 0.000445 BFGS: 214 12:15:20 -1205.648318 0.000427 BFGS: 215 12:15:21 -1205.648318 0.000408 BFGS: 216 12:15:22 -1205.648318 0.000389 BFGS: 217 12:15:23 -1205.648318 0.000371 BFGS: 218 12:15:24 -1205.648318 0.000353 BFGS: 219 12:15:25 -1205.648318 0.000335 BFGS: 220 12:15:26 -1205.648318 0.000317 BFGS: 221 12:15:27 -1205.648318 0.000310 BFGS: 222 12:15:28 -1205.648318 0.000323 BFGS: 223 12:15:29 -1205.648318 0.000337 BFGS: 224 12:15:30 -1205.648318 0.000351 BFGS: 225 12:15:31 -1205.648318 0.000365 BFGS: 226 12:15:32 -1205.648318 0.000379 BFGS: 227 12:15:33 -1205.648318 0.000394 BFGS: 228 12:15:34 -1205.648318 0.000408 BFGS: 229 12:15:35 -1205.648318 0.000422 BFGS: 230 12:15:36 -1205.648317 0.000436 BFGS: 231 12:15:37 -1205.648317 0.000451 BFGS: 232 12:15:38 -1205.648317 0.000464 BFGS: 233 12:15:39 -1205.648317 0.000478 BFGS: 234 12:15:40 -1205.648317 0.000492 BFGS: 235 12:15:41 -1205.648317 0.000505 BFGS: 236 12:15:42 -1205.648317 0.000518 BFGS: 237 12:15:43 -1205.648317 0.000531 BFGS: 238 12:15:44 -1205.648317 0.000543 BFGS: 239 12:15:45 -1205.648316 0.000556 BFGS: 240 12:15:46 -1205.648316 0.000567 BFGS: 241 12:15:47 -1205.648316 0.002392 BFGS: 242 12:15:48 -1205.648261 0.010250 BFGS: 243 12:15:49 -1205.648327 0.004343 BFGS: 244 12:15:50 -1205.648321 0.002262 BFGS: 245 12:15:51 -1205.648350 0.001193 BFGS: 246 12:15:52 -1205.648351 0.001573 BFGS: 247 12:15:53 -1205.648347 0.002473 Minimization stalled after 248 steps. Maximum force component: 0.0019057511140165584 eV/Angstrom Maximum stress component: 6.242965068045572e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.88895892e-02 9.01110411e-01 1.45609330e-01] [9.88895892e-02 1.97779178e-01 1.45609330e-01] [8.02220822e-01 9.01110411e-01 1.45609330e-01] [9.01110411e-01 9.88895892e-02 8.54390670e-01] [1.97779178e-01 9.88895892e-02 8.54390670e-01] [9.01110411e-01 8.02220822e-01 8.54390670e-01] [7.65556256e-01 2.34443744e-01 4.78942663e-01] [7.65556256e-01 5.31112512e-01 4.78942663e-01] [4.68887488e-01 2.34443744e-01 4.78942663e-01] [5.67777077e-01 4.32222923e-01 1.87724004e-01] [8.64445845e-01 4.32222923e-01 1.87724004e-01] [5.67777077e-01 1.35554155e-01 1.87724004e-01] [4.32222923e-01 5.67777077e-01 8.12275996e-01] [4.32222923e-01 8.64445845e-01 8.12275996e-01] [1.35554155e-01 5.67777077e-01 8.12275996e-01] [2.34443744e-01 7.65556256e-01 5.21057337e-01] [5.31112512e-01 7.65556256e-01 5.21057337e-01] [2.34443744e-01 4.68887488e-01 5.21057337e-01] [1.50790211e-01 8.49209789e-01 1.02787368e-01] [1.50790211e-01 3.01580423e-01 1.02787368e-01] [6.98419577e-01 8.49209789e-01 1.02787368e-01] [8.49209789e-01 1.50790211e-01 8.97212632e-01] [3.01580423e-01 1.50790211e-01 8.97212632e-01] [8.49209789e-01 6.98419577e-01 8.97212632e-01] [8.17456878e-01 1.82543122e-01 4.36120701e-01] [8.17456878e-01 6.34913756e-01 4.36120701e-01] [3.65086244e-01 1.82543122e-01 4.36120701e-01] [5.15876455e-01 4.84123545e-01 2.30545966e-01] [9.68247089e-01 4.84123545e-01 2.30545966e-01] [5.15876455e-01 3.17529106e-02 2.30545966e-01] [4.84123545e-01 5.15876455e-01 7.69454034e-01] [4.84123545e-01 9.68247089e-01 7.69454034e-01] [3.17529106e-02 5.15876455e-01 7.69454034e-01] [1.82543122e-01 8.17456878e-01 5.63879299e-01] [6.34913756e-01 8.17456878e-01 5.63879299e-01] [1.82543122e-01 3.65086244e-01 5.63879299e-01] [6.98077411e-01 1.32667144e-01 1.55574547e-01] [8.67332856e-01 5.65410267e-01 1.55574547e-01] [4.34589733e-01 3.01922589e-01 1.55574547e-01] [1.32667144e-01 6.98077411e-01 8.44425453e-01] [5.65410267e-01 8.67332856e-01 8.44425453e-01] [3.01922589e-01 4.34589733e-01 8.44425453e-01] [3.64744078e-01 4.66000478e-01 4.88907880e-01] [5.33999522e-01 8.98743600e-01 4.88907880e-01] [1.01256400e-01 6.35255922e-01 4.88907880e-01] [7.99333811e-01 3.14107447e-02 1.77758787e-01] [2.32076934e-01 2.00666189e-01 1.77758787e-01] [9.68589255e-01 7.67923066e-01 1.77758787e-01] [3.14107447e-02 7.99333811e-01 8.22241213e-01] [2.00666189e-01 2.32076934e-01 8.22241213e-01] [7.67923066e-01 9.68589255e-01 8.22241213e-01] [4.66000478e-01 3.64744078e-01 5.11092120e-01] [8.98743600e-01 5.33999522e-01 5.11092120e-01] [6.35255922e-01 1.01256400e-01 5.11092120e-01] [3.01922589e-01 8.67332856e-01 8.44425453e-01] [1.32667144e-01 4.34589733e-01 8.44425453e-01] [5.65410267e-01 6.98077411e-01 8.44425453e-01] [8.67332856e-01 3.01922589e-01 1.55574547e-01] [4.34589733e-01 1.32667144e-01 1.55574547e-01] [6.98077411e-01 5.65410267e-01 1.55574547e-01] [9.68589255e-01 2.00666189e-01 1.77758787e-01] [7.99333811e-01 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8.24320450e-01 4.84340579e-02] [4.90508991e-01 6.66188541e-01 4.84340579e-02] [1.76157675e-01 5.09012883e-01 2.84899275e-01] [4.90987117e-01 6.67144792e-01 2.84899275e-01] [3.32855208e-01 8.23842325e-01 2.84899275e-01] [8.42346216e-01 8.42824342e-01 3.81767391e-01] [4.78125515e-04 1.57653784e-01 3.81767391e-01] [1.57175658e-01 9.99521874e-01 3.81767391e-01] [8.42824342e-01 8.42346216e-01 6.18232609e-01] [1.57653784e-01 4.78125515e-04 6.18232609e-01] [9.99521874e-01 1.57175658e-01 6.18232609e-01] [5.09012883e-01 1.76157675e-01 7.15100725e-01] [6.67144792e-01 4.90987117e-01 7.15100725e-01] [8.23842325e-01 3.32855208e-01 7.15100725e-01]] cellpar = Cell([[9.405425153025144, -1.6452596717772468e-17, -5.326739763365991e-37], [-4.702712576512572, 8.145337115912918, -1.0312477662791976e-36], [-5.723035777822495e-38, -3.351335561810101e-36, 27.205885256958773]]) forces = [[-1.26604702e-03 7.30952586e-04 -1.90575111e-03] [-3.00240819e-19 -1.46190517e-03 -1.90575111e-03] [ 1.26604702e-03 7.30952586e-04 -1.90575111e-03] [ 1.26604702e-03 -7.30952586e-04 1.90575111e-03] [-1.26604702e-03 -7.30952586e-04 1.90575111e-03] [-1.52487113e-19 1.46190517e-03 1.90575111e-03] [-1.26604702e-03 7.30952586e-04 -1.90575111e-03] [-1.02447447e-19 -1.46190517e-03 -1.90575111e-03] [ 1.26604702e-03 7.30952586e-04 -1.90575111e-03] [ 1.26604702e-03 -7.30952586e-04 1.90575111e-03] [-1.26604702e-03 -7.30952586e-04 1.90575111e-03] [ 3.00240819e-19 1.46190517e-03 1.90575111e-03] [-1.26604702e-03 7.30952586e-04 -1.90575111e-03] [ 4.58700702e-19 -1.46190517e-03 -1.90575111e-03] [ 1.26604702e-03 7.30952586e-04 -1.90575111e-03] [ 1.26604702e-03 -7.30952586e-04 1.90575111e-03] [-1.26604702e-03 -7.30952586e-04 1.90575111e-03] [ 8.34003844e-20 1.46190517e-03 1.90575111e-03] [-1.49174642e-03 8.61260199e-04 1.42214008e-03] [-1.78511519e-19 -1.72252040e-03 1.42214008e-03] [ 1.49174642e-03 8.61260199e-04 1.42214008e-03] [ 1.49174642e-03 -8.61260199e-04 -1.42214008e-03] [-1.49174642e-03 -8.61260199e-04 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-1.00008097e-04] [ 1.79852386e-03 3.83275884e-04 1.00008097e-04] [-1.23118858e-03 1.36592941e-03 1.00008097e-04] [-5.67335280e-04 -1.74920530e-03 1.00008097e-04] [-5.67335280e-04 1.74920530e-03 -1.00008097e-04] [ 1.79852386e-03 -3.83275884e-04 -1.00008097e-04] [-1.23118858e-03 -1.36592941e-03 -1.00008097e-04] [-1.79852386e-03 -3.83275884e-04 -1.00008097e-04] [ 1.23118858e-03 -1.36592941e-03 -1.00008097e-04] [ 5.67335280e-04 1.74920530e-03 -1.00008097e-04] [ 5.67335280e-04 -1.74920530e-03 1.00008097e-04] [-1.79852386e-03 3.83275884e-04 1.00008097e-04] [ 1.23118858e-03 1.36592941e-03 1.00008097e-04] [-1.79852386e-03 -3.83275884e-04 -1.00008097e-04] [ 1.23118858e-03 -1.36592941e-03 -1.00008097e-04] [ 5.67335280e-04 1.74920530e-03 -1.00008097e-04] [ 5.67335280e-04 -1.74920530e-03 1.00008097e-04] [-1.79852386e-03 3.83275884e-04 1.00008097e-04] [ 1.23118858e-03 1.36592941e-03 1.00008097e-04] [-1.79852386e-03 -3.83275884e-04 -1.00008097e-04] [ 1.23118858e-03 -1.36592941e-03 -1.00008097e-04] [ 5.67335280e-04 1.74920530e-03 -1.00008097e-04] [ 5.67335280e-04 -1.74920530e-03 1.00008097e-04] [-1.79852386e-03 3.83275884e-04 1.00008097e-04] [ 1.23118858e-03 1.36592941e-03 1.00008097e-04] [ 6.84696884e-04 -1.20456403e-03 -6.64433874e-05] [ 7.00834611e-04 1.19524691e-03 -6.64433874e-05] [-1.38553149e-03 9.31712107e-06 -6.64433874e-05] [-1.38553149e-03 -9.31712107e-06 6.64433874e-05] [ 6.84696884e-04 1.20456403e-03 6.64433874e-05] [ 7.00834611e-04 -1.19524691e-03 6.64433874e-05] [ 6.84696884e-04 -1.20456403e-03 -6.64433874e-05] [ 7.00834611e-04 1.19524691e-03 -6.64433874e-05] [-1.38553149e-03 9.31712107e-06 -6.64433874e-05] [-1.38553149e-03 -9.31712107e-06 6.64433874e-05] [ 6.84696884e-04 1.20456403e-03 6.64433874e-05] [ 7.00834611e-04 -1.19524691e-03 6.64433874e-05] [ 6.84696884e-04 -1.20456403e-03 -6.64433874e-05] [ 7.00834611e-04 1.19524691e-03 -6.64433874e-05] [-1.38553149e-03 9.31712107e-06 -6.64433874e-05] [-1.38553149e-03 -9.31712107e-06 6.64433874e-05] [ 6.84696884e-04 1.20456403e-03 6.64433874e-05] [ 7.00834611e-04 -1.19524691e-03 6.64433874e-05] [-6.84696884e-04 1.20456403e-03 6.64433874e-05] [-7.00834611e-04 -1.19524691e-03 6.64433874e-05] [ 1.38553149e-03 -9.31712107e-06 6.64433874e-05] [ 1.38553149e-03 9.31712107e-06 -6.64433874e-05] [-6.84696884e-04 -1.20456403e-03 -6.64433874e-05] [-7.00834611e-04 1.19524691e-03 -6.64433874e-05] [-6.84696884e-04 1.20456403e-03 6.64433874e-05] [-7.00834611e-04 -1.19524691e-03 6.64433874e-05] [ 1.38553149e-03 -9.31712107e-06 6.64433874e-05] [ 1.38553149e-03 9.31712107e-06 -6.64433874e-05] [-6.84696884e-04 -1.20456403e-03 -6.64433874e-05] [-7.00834611e-04 1.19524691e-03 -6.64433874e-05] [-6.84696884e-04 1.20456403e-03 6.64433874e-05] [-7.00834611e-04 -1.19524691e-03 6.64433874e-05] [ 1.38553149e-03 -9.31712107e-06 6.64433874e-05] [ 1.38553149e-03 9.31712107e-06 -6.64433874e-05] [-6.84696884e-04 -1.20456403e-03 -6.64433874e-05] [-7.00834611e-04 1.19524691e-03 -6.64433874e-05] [ 2.38605918e-04 -2.37668987e-06 2.92951103e-04] [-1.17244685e-04 2.07827131e-04 2.92951103e-04] [-1.21361233e-04 -2.05450441e-04 2.92951103e-04] [-1.21361233e-04 2.05450441e-04 -2.92951103e-04] [ 2.38605918e-04 2.37668987e-06 -2.92951103e-04] [-1.17244685e-04 -2.07827131e-04 -2.92951103e-04] [ 2.38605918e-04 -2.37668987e-06 2.92951103e-04] [-1.17244685e-04 2.07827131e-04 2.92951103e-04] [-1.21361233e-04 -2.05450441e-04 2.92951103e-04] [-1.21361233e-04 2.05450441e-04 -2.92951103e-04] [ 2.38605918e-04 2.37668987e-06 -2.92951103e-04] [-1.17244685e-04 -2.07827131e-04 -2.92951103e-04] [ 2.38605918e-04 -2.37668987e-06 2.92951103e-04] [-1.17244685e-04 2.07827131e-04 2.92951103e-04] [-1.21361233e-04 -2.05450441e-04 2.92951103e-04] [-1.21361233e-04 2.05450441e-04 -2.92951103e-04] [ 2.38605918e-04 2.37668987e-06 -2.92951103e-04] [-1.17244685e-04 -2.07827131e-04 -2.92951103e-04] [-2.38605918e-04 2.37668987e-06 -2.92951103e-04] [ 1.17244685e-04 -2.07827131e-04 -2.92951103e-04] [ 1.21361233e-04 2.05450441e-04 -2.92951103e-04] [ 1.21361233e-04 -2.05450441e-04 2.92951103e-04] [-2.38605918e-04 -2.37668987e-06 2.92951103e-04] [ 1.17244685e-04 2.07827131e-04 2.92951103e-04] [-2.38605918e-04 2.37668987e-06 -2.92951103e-04] [ 1.17244685e-04 -2.07827131e-04 -2.92951103e-04] [ 1.21361233e-04 2.05450441e-04 -2.92951103e-04] [ 1.21361233e-04 -2.05450441e-04 2.92951103e-04] [-2.38605918e-04 -2.37668987e-06 2.92951103e-04] [ 1.17244685e-04 2.07827131e-04 2.92951103e-04] [-2.38605918e-04 2.37668987e-06 -2.92951103e-04] [ 1.17244685e-04 -2.07827131e-04 -2.92951103e-04] [ 1.21361233e-04 2.05450441e-04 -2.92951103e-04] [ 1.21361233e-04 -2.05450441e-04 2.92951103e-04] [-2.38605918e-04 -2.37668987e-06 2.92951103e-04] [ 1.17244685e-04 2.07827131e-04 2.92951103e-04]] stress = [ 2.15985193e-05 2.15985193e-05 -6.24296507e-05 -4.34896413e-22 -2.25978805e-21 1.22358198e-20] energy per atom = -6.698046374776743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0