element(s): ['S'] AFLOW prototype label: A_mC64_15_8f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['28.2106', '0.32787676', '0.30932699', '88.4553', '0.78778738', '0.76098757', '0.011120134', '0.80831263', '0.58207453', '0.12870855', '0.84551243', '0.43588472', '0.99810019', '0.80504814', '0.24240855', '0.93578285', '0.78160951', '0.13414412', '0.10961882', '0.96731813', '0.68826263', '0.31004419', '0.96807209', '0.82025016', '0.50319356', '0.96723916', '0.68801015', '0.69614528'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.71221262 0.26098757 0.98887987] [0.69168737 0.08207453 0.87129145] [0.65448757 0.93588472 0.00189981] [0.69495186 0.74240855 0.06421715] [0.71839049 0.63414412 0.89038118] [0.53268187 0.18826263 0.68995581] [0.53192791 0.32025016 0.49680644] [0.53276084 0.18801015 0.30385472]] spacegroup = 15 cell = [[28.2106, 0, 0], [0, 9.2496, 0], [0.23523343009795, 0, 8.7231288494074]] ========================================= Step Time Energy fmax BFGS: 0 16:33:33 -340.493961 36.469277 BFGS: 1 16:33:34 -359.315773 12.895452 BFGS: 2 16:33:34 -367.785429 9.748270 BFGS: 3 16:33:34 -373.886837 8.298955 BFGS: 4 16:33:35 -380.024756 8.309631 BFGS: 5 16:33:36 -386.434767 8.763996 BFGS: 6 16:33:36 -392.933216 8.984445 BFGS: 7 16:33:37 -398.947697 7.875281 BFGS: 8 16:33:37 -403.428215 5.916556 BFGS: 9 16:33:37 -405.481578 6.065953 BFGS: 10 16:33:38 -407.442421 6.172340 BFGS: 11 16:33:38 -409.437946 6.277792 BFGS: 12 16:33:39 -411.429569 6.381255 BFGS: 13 16:33:39 -413.410517 6.473215 BFGS: 14 16:33:40 -415.351230 6.811001 BFGS: 15 16:33:40 -417.223492 7.826778 BFGS: 16 16:33:40 -419.008568 8.840572 BFGS: 17 16:33:41 -420.735037 9.945460 BFGS: 18 16:33:42 -422.441422 10.959897 BFGS: 19 16:33:43 -424.128435 11.956473 BFGS: 20 16:33:43 -425.816837 12.952569 BFGS: 21 16:33:43 -427.533721 13.893629 BFGS: 22 16:33:44 -429.285341 14.803358 BFGS: 23 16:33:44 -431.075589 15.666295 BFGS: 24 16:33:45 -432.915844 16.460648 BFGS: 25 16:33:46 -434.803245 17.194038 BFGS: 26 16:33:46 -436.726711 17.877344 BFGS: 27 16:33:46 -438.674013 18.522545 BFGS: 28 16:33:46 -440.636722 19.141934 BFGS: 29 16:33:46 -442.611596 19.741046 BFGS: 30 16:33:47 -444.596353 20.324574 BFGS: 31 16:33:47 -446.589672 20.895167 BFGS: 32 16:33:47 -448.590779 21.470800 BFGS: 33 16:33:47 -450.599903 22.042872 BFGS: 34 16:33:47 -452.617287 22.629807 BFGS: 35 16:33:47 -454.646248 23.213698 BFGS: 36 16:33:47 -456.687586 23.792262 BFGS: 37 16:33:48 -458.741647 24.340075 BFGS: 38 16:33:48 -460.801229 24.800686 BFGS: 39 16:33:48 -462.847640 25.158855 BFGS: 40 16:33:48 -464.853962 25.265133 BFGS: 41 16:33:48 -466.790388 25.256290 BFGS: 42 16:33:48 -468.681135 24.914289 BFGS: 43 16:33:48 -470.536333 24.755414 BFGS: 44 16:33:49 -472.422357 24.149693 BFGS: 45 16:33:49 -474.309488 23.882758 BFGS: 46 16:33:49 -476.223834 23.325124 BFGS: 47 16:33:50 -478.132539 22.837330 BFGS: 48 16:33:50 -480.020384 22.283548 BFGS: 49 16:33:50 -481.863402 21.748964 BFGS: 50 16:33:51 -483.654318 21.821250 BFGS: 51 16:33:51 -485.398331 21.966938 BFGS: 52 16:33:51 -487.109081 22.075603 BFGS: 53 16:33:52 -488.796936 22.176546 BFGS: 54 16:33:52 -490.467106 22.257166 BFGS: 55 16:33:52 -492.120771 22.321921 BFGS: 56 16:33:53 -493.758516 22.367370 BFGS: 57 16:33:53 -495.381322 22.402042 BFGS: 58 16:33:53 -496.992684 22.415072 BFGS: 59 16:33:53 -498.594497 22.426107 BFGS: 60 16:33:54 -500.191005 22.425730 BFGS: 61 16:33:54 -501.786877 22.431132 BFGS: 62 16:33:54 -503.385193 22.431913 BFGS: 63 16:33:55 -504.988379 22.436924 BFGS: 64 16:33:55 -506.595864 22.693188 BFGS: 65 16:33:55 -508.201992 23.985450 BFGS: 66 16:33:56 -509.726388 25.177991 BFGS: 67 16:33:56 -511.526957 26.789145 BFGS: 68 16:33:56 -513.676550 28.014934 BFGS: 69 16:33:56 -516.765356 29.407378 BFGS: 70 16:33:56 -520.903624 28.971077 BFGS: 71 16:33:56 -526.126291 27.433236 BFGS: 72 16:33:56 -531.632826 27.175570 BFGS: 73 16:33:57 -536.970437 28.234653 BFGS: 74 16:33:57 -542.042279 28.954359 BFGS: 75 16:33:58 -546.642121 29.518265 BFGS: 76 16:33:58 -550.710320 29.788472 BFGS: 77 16:33:59 -554.245582 29.933148 BFGS: 78 16:33:59 -557.312147 29.908735 BFGS: 79 16:33:59 -559.996762 29.850907 BFGS: 80 16:33:59 -562.367914 29.749576 BFGS: 81 16:34:00 -564.500889 29.692751 BFGS: 82 16:34:00 -566.439120 29.653432 BFGS: 83 16:34:00 -568.237121 29.669156 BFGS: 84 16:34:01 -569.912486 29.702806 BFGS: 85 16:34:01 -571.508013 29.768700 BFGS: 86 16:34:01 -573.024290 29.840078 BFGS: 87 16:34:01 -574.498288 29.929191 BFGS: 88 16:34:02 -575.917187 30.020350 BFGS: 89 16:34:02 -577.317290 30.116350 BFGS: 90 16:34:02 -578.684098 30.220294 BFGS: 91 16:34:02 -580.045874 30.329632 BFGS: 92 16:34:02 -581.386944 30.447396 BFGS: 93 16:34:02 -582.729643 30.565852 BFGS: 94 16:34:03 -584.066014 30.688936 BFGS: 95 16:34:03 -585.406052 30.811610 BFGS: 96 16:34:03 -586.746483 30.928943 BFGS: 97 16:34:03 -588.092677 31.040060 BFGS: 98 16:34:03 -589.442557 31.156742 BFGS: 99 16:34:03 -590.804224 31.265061 BFGS: 100 16:34:03 -592.177097 31.382813 BFGS: 101 16:34:03 -593.572507 31.486707 BFGS: 102 16:34:04 -594.991965 31.612992 BFGS: 103 16:34:04 -596.457086 31.709029 BFGS: 104 16:34:04 -597.969044 31.860753 BFGS: 105 16:34:04 -599.573012 31.916290 BFGS: 106 16:34:05 -601.268210 32.179990 BFGS: 107 16:34:05 -603.181381 31.434248 BFGS: 108 16:34:05 -605.021946 31.301057 BFGS: 109 16:34:06 -607.083438 31.441637 BFGS: 110 16:34:06 -609.332080 31.489338 BFGS: 111 16:34:06 -611.771714 31.523448 BFGS: 112 16:34:07 -614.386629 31.516263 BFGS: 113 16:34:07 -617.177305 31.470776 BFGS: 114 16:34:07 -620.147267 31.382537 BFGS: 115 16:34:07 -623.294814 31.254621 BFGS: 116 16:34:07 -626.635353 31.093012 BFGS: 117 16:34:08 -630.120460 30.907431 BFGS: 118 16:34:08 -633.793029 30.695719 BFGS: 119 16:34:08 -637.611001 30.479420 BFGS: 120 16:34:08 -641.670292 30.243492 BFGS: 121 16:34:09 -646.045019 30.005645 BFGS: 122 16:34:09 -650.959734 29.745616 BFGS: 123 16:34:10 -656.622605 29.480520 BFGS: 124 16:34:10 -663.130902 29.185230 BFGS: 125 16:34:10 -666.984539 28.989245 BFGS: 126 16:34:11 -670.185243 28.908628 BFGS: 127 16:34:11 -673.285889 28.790258 BFGS: 128 16:34:11 -676.272653 28.672826 BFGS: 129 16:34:12 -679.232945 28.529132 BFGS: 130 16:34:12 -682.117434 28.381550 BFGS: 131 16:34:13 -685.016612 28.208337 BFGS: 132 16:34:14 -687.792873 28.029563 BFGS: 133 16:34:14 -690.691199 27.817073 BFGS: 134 16:34:15 -693.326802 27.606863 BFGS: 135 16:34:16 -696.178542 27.343413 BFGS: 136 16:34:16 -698.743407 27.079503 BFGS: 137 16:34:16 -701.413883 26.764417 BFGS: 138 16:34:17 -703.900619 26.436456 BFGS: 139 16:34:17 -706.389522 26.070325 BFGS: 140 16:34:18 -708.756991 25.697524 BFGS: 141 16:34:18 -711.103938 25.290100 BFGS: 142 16:34:19 -713.358245 24.886111 BFGS: 143 16:34:19 -715.599468 24.454650 BFGS: 144 16:34:20 -717.757470 24.038650 BFGS: 145 16:34:21 -719.913203 23.599454 BFGS: 146 16:34:21 -721.979077 23.184054 BFGS: 147 16:34:22 -724.052284 22.737182 BFGS: 148 16:34:23 -726.009222 22.325406 BFGS: 149 16:34:23 -727.992047 21.868688 BFGS: 150 16:34:24 -729.835480 21.442210 BFGS: 151 16:34:24 -731.737668 20.972645 BFGS: 152 16:34:25 -733.507209 20.510185 BFGS: 153 16:34:25 -735.355003 20.025778 BFGS: 154 16:34:26 -737.124645 19.511515 BFGS: 155 16:34:26 -738.970651 19.001332 BFGS: 156 16:34:27 -740.820032 18.443123 BFGS: 157 16:34:27 -742.749899 17.896145 BFGS: 158 16:34:27 -744.625778 17.345003 BFGS: 159 16:34:27 -746.462118 16.843885 BFGS: 160 16:34:28 -748.264680 16.359421 BFGS: 161 16:34:28 -750.059220 15.911448 BFGS: 162 16:34:28 -751.846758 15.629337 BFGS: 163 16:34:29 -753.652195 15.623679 BFGS: 164 16:34:29 -755.502869 15.591638 BFGS: 165 16:34:29 -757.446127 15.589282 BFGS: 166 16:34:29 -759.498234 15.540186 BFGS: 167 16:34:29 -761.722201 15.546262 BFGS: 168 16:34:30 -764.103409 15.447872 BFGS: 169 16:34:31 -766.757386 15.561534 BFGS: 170 16:34:31 -769.361323 15.977466 BFGS: 171 16:34:32 -772.518425 15.726021 BFGS: 172 16:34:33 -775.605911 15.198233 BFGS: 173 16:34:34 -779.045610 16.054793 BFGS: 174 16:34:34 -782.474292 17.530312 BFGS: 175 16:34:35 -786.676827 15.853350 BFGS: 176 16:34:36 -790.567028 15.770675 BFGS: 177 16:34:36 -794.024389 15.800722 BFGS: 178 16:34:36 -797.066516 15.987899 BFGS: 179 16:34:36 -799.688833 16.066892 BFGS: 180 16:34:37 -802.017567 16.196851 BFGS: 181 16:34:37 -804.106338 16.230281 BFGS: 182 16:34:37 -806.042149 16.329491 BFGS: 183 16:34:37 -807.839281 16.353413 BFGS: 184 16:34:38 -809.550103 16.459475 BFGS: 185 16:34:38 -811.163407 16.493174 BFGS: 186 16:34:39 -812.720196 16.617353 BFGS: 187 16:34:39 -814.195558 16.661893 BFGS: 188 16:34:40 -815.629602 16.798600 BFGS: 189 16:34:41 -816.993054 16.855391 BFGS: 190 16:34:42 -818.328706 16.997091 BFGS: 191 16:34:42 -819.603806 17.069544 BFGS: 192 16:34:42 -820.857695 17.193778 BFGS: 193 16:34:43 -822.067132 17.281936 BFGS: 194 16:34:43 -823.259190 17.393092 BFGS: 195 16:34:44 -824.417939 17.485798 BFGS: 196 16:34:44 -825.558423 17.590434 BFGS: 197 16:34:44 -826.671419 17.686125 BFGS: 198 16:34:44 -827.759583 17.793081 BFGS: 199 16:34:45 -828.820247 17.891137 BFGS: 200 16:34:45 -829.866590 17.994137 BFGS: 201 16:34:45 -830.903059 18.095364 BFGS: 202 16:34:46 -831.943429 18.179851 BFGS: 203 16:34:46 -833.033769 18.231150 BFGS: 204 16:34:47 -834.222886 18.251423 BFGS: 205 16:34:48 -835.544189 18.249801 BFGS: 206 16:34:48 -837.049022 18.230853 BFGS: 207 16:34:49 -838.896134 18.179279 BFGS: 208 16:34:50 -841.302954 18.000944 BFGS: 209 16:34:50 -844.262365 17.504973 BFGS: 210 16:34:51 -847.790042 16.471554 BFGS: 211 16:34:51 -852.366548 15.472640 BFGS: 212 16:34:52 -855.366257 14.728059 BFGS: 213 16:34:52 -857.702455 14.289756 BFGS: 214 16:34:52 -859.777905 13.974670 BFGS: 215 16:34:52 -861.737473 13.725419 BFGS: 216 16:34:52 -863.639767 13.510358 BFGS: 217 16:34:52 -865.509150 13.317877 BFGS: 218 16:34:53 -867.358620 13.139474 BFGS: 219 16:34:53 -869.194426 12.970586 BFGS: 220 16:34:53 -871.019541 12.811545 BFGS: 221 16:34:54 -872.840693 12.662520 BFGS: 222 16:34:54 -874.650891 12.516455 BFGS: 223 16:34:54 -876.450101 12.379798 BFGS: 224 16:34:55 -878.237620 12.249234 BFGS: 225 16:34:55 -880.013004 12.127568 BFGS: 226 16:34:56 -881.776096 12.012679 BFGS: 227 16:34:56 -883.525263 11.908752 BFGS: 228 16:34:56 -885.259978 11.813416 BFGS: 229 16:34:56 -886.978798 11.725179 BFGS: 230 16:34:56 -888.681533 11.647895 BFGS: 231 16:34:57 -890.367735 11.576026 BFGS: 232 16:34:57 -892.039132 11.511920 BFGS: 233 16:34:57 -893.693371 11.455469 BFGS: 234 16:34:57 -895.328790 11.406799 BFGS: 235 16:34:57 -896.946027 11.365014 BFGS: 236 16:34:58 -898.544658 11.329762 BFGS: 237 16:34:58 -900.124962 11.300404 BFGS: 238 16:34:58 -901.686023 11.276904 BFGS: 239 16:34:58 -903.227391 11.257992 BFGS: 240 16:34:59 -904.750337 11.243638 BFGS: 241 16:34:59 -906.255482 11.233231 BFGS: 242 16:34:59 -907.742687 11.226361 BFGS: 243 16:35:00 -909.211069 11.221929 BFGS: 244 16:35:00 -910.661159 11.219626 BFGS: 245 16:35:01 -912.093385 11.220422 BFGS: 246 16:35:01 -913.507368 11.220928 BFGS: 247 16:35:02 -914.904012 11.222805 BFGS: 248 16:35:02 -916.283209 11.223354 BFGS: 249 16:35:03 -917.646548 11.311388 BFGS: 250 16:35:03 -918.993896 11.470883 BFGS: 251 16:35:04 -920.325922 11.626272 BFGS: 252 16:35:04 -921.643353 11.779242 BFGS: 253 16:35:05 -922.946966 11.929054 BFGS: 254 16:35:06 -924.237417 12.076605 BFGS: 255 16:35:06 -925.515791 12.222129 BFGS: 256 16:35:06 -926.782725 12.365134 BFGS: 257 16:35:06 -928.038534 12.505886 BFGS: 258 16:35:07 -929.283779 12.644821 BFGS: 259 16:35:07 -930.519542 12.779927 BFGS: 260 16:35:08 -931.747417 12.915908 BFGS: 261 16:35:08 -932.968061 13.049180 BFGS: 262 16:35:08 -934.182508 13.182508 BFGS: 263 16:35:09 -935.391722 13.312369 BFGS: 264 16:35:09 -936.595579 13.440862 BFGS: 265 16:35:09 -937.795185 13.568179 BFGS: 266 16:35:10 -938.991337 13.701767 BFGS: 267 16:35:10 -940.185872 13.830076 BFGS: 268 16:35:10 -941.378137 13.955200 BFGS: 269 16:35:11 -942.569856 14.079652 BFGS: 270 16:35:11 -943.761208 14.203343 BFGS: 271 16:35:11 -944.952443 14.326166 BFGS: 272 16:35:11 -946.144501 14.450741 BFGS: 273 16:35:12 -947.339119 14.572273 BFGS: 274 16:35:12 -948.535688 14.694069 BFGS: 275 16:35:12 -949.734399 14.814239 BFGS: 276 16:35:13 -950.937019 14.936784 BFGS: 277 16:35:13 -952.144394 15.058743 BFGS: 278 16:35:13 -953.357572 15.179042 BFGS: 279 16:35:14 -954.576004 15.298386 BFGS: 280 16:35:14 -955.800733 15.417778 BFGS: 281 16:35:14 -957.032677 15.538856 BFGS: 282 16:35:15 -958.273780 15.658736 BFGS: 283 16:35:15 -959.523701 15.780030 BFGS: 284 16:35:16 -960.782807 15.899636 BFGS: 285 16:35:17 -962.052217 16.023026 BFGS: 286 16:35:17 -963.333464 16.143528 BFGS: 287 16:35:17 -964.626347 16.267638 BFGS: 288 16:35:18 -965.932498 16.388562 BFGS: 289 16:35:18 -967.251748 16.509982 BFGS: 290 16:35:18 -968.584448 16.632505 BFGS: 291 16:35:19 -969.931032 16.754596 BFGS: 292 16:35:19 -971.292595 16.881580 BFGS: 293 16:35:20 -972.671779 17.004274 BFGS: 294 16:35:20 -974.066157 17.127099 BFGS: 295 16:35:21 -975.476498 17.249761 BFGS: 296 16:35:22 -976.902865 17.373031 BFGS: 297 16:35:22 -978.344813 17.495791 BFGS: 298 16:35:23 -979.803856 17.618281 BFGS: 299 16:35:23 -981.280197 17.740443 BFGS: 300 16:35:24 -982.764862 17.862349 BFGS: 301 16:35:24 -984.268285 17.981602 BFGS: 302 16:35:24 -985.785630 18.101507 BFGS: 303 16:35:25 -987.317471 18.217683 BFGS: 304 16:35:25 -988.861686 18.334149 BFGS: 305 16:35:25 -990.418869 18.446190 BFGS: 306 16:35:25 -991.985603 18.558538 BFGS: 307 16:35:26 -993.560621 18.666603 BFGS: 308 16:35:27 -995.142835 18.773219 BFGS: 309 16:35:27 -996.730781 18.874222 BFGS: 310 16:35:28 -998.320125 18.972568 BFGS: 311 16:35:28 -999.908904 19.065365 BFGS: 312 16:35:29 -1001.493546 19.159736 BFGS: 313 16:35:29 -1003.072473 19.245015 BFGS: 314 16:35:30 -1004.640962 19.325139 BFGS: 315 16:35:30 -1006.194268 19.395643 BFGS: 316 16:35:31 -1007.734034 19.462930 BFGS: 317 16:35:31 -1009.258371 19.522836 BFGS: 318 16:35:32 -1010.766186 19.579176 BFGS: 319 16:35:32 -1012.256777 19.627187 BFGS: 320 16:35:32 -1013.729000 19.671729 BFGS: 321 16:35:33 -1015.182257 19.708546 BFGS: 322 16:35:34 -1016.614551 19.742871 BFGS: 323 16:35:34 -1018.027049 19.767827 BFGS: 324 16:35:35 -1019.418488 19.791841 BFGS: 325 16:35:36 -1020.789710 19.805551 BFGS: 326 16:35:36 -1022.139513 19.813958 BFGS: 327 16:35:36 -1023.468191 19.816007 BFGS: 328 16:35:37 -1024.775880 19.814759 BFGS: 329 16:35:37 -1026.062878 19.806127 BFGS: 330 16:35:38 -1027.328971 19.792290 BFGS: 331 16:35:38 -1028.574125 19.773323 BFGS: 332 16:35:39 -1029.799435 19.750295 BFGS: 333 16:35:39 -1031.004567 19.720737 BFGS: 334 16:35:39 -1032.190071 19.688241 BFGS: 335 16:35:39 -1033.356402 19.650040 BFGS: 336 16:35:40 -1034.503885 19.609425 BFGS: 337 16:35:40 -1035.632652 19.563742 BFGS: 338 16:35:40 -1036.743629 19.514979 BFGS: 339 16:35:40 -1037.836909 19.463206 BFGS: 340 16:35:41 -1038.913536 19.408545 BFGS: 341 16:35:41 -1039.973448 19.349792 BFGS: 342 16:35:41 -1041.016648 19.288865 BFGS: 343 16:35:41 -1042.044296 19.224776 BFGS: 344 16:35:42 -1043.056993 19.158948 BFGS: 345 16:35:42 -1044.055137 19.090199 BFGS: 346 16:35:42 -1045.039338 19.020284 BFGS: 347 16:35:42 -1046.009636 18.947660 BFGS: 348 16:35:43 -1046.967018 18.875781 BFGS: 349 16:35:43 -1047.912021 18.802324 BFGS: 350 16:35:43 -1048.845289 18.726310 BFGS: 351 16:35:43 -1049.766290 18.647534 BFGS: 352 16:35:43 -1050.676429 18.569146 BFGS: 353 16:35:43 -1051.576298 18.488121 BFGS: 354 16:35:44 -1052.466051 18.408356 BFGS: 355 16:35:44 -1053.346519 18.324262 BFGS: 356 16:35:44 -1054.217446 18.243208 BFGS: 357 16:35:44 -1055.080229 18.163284 BFGS: 358 16:35:44 -1055.934020 18.081114 BFGS: 359 16:35:45 -1056.780989 17.994997 BFGS: 360 16:35:45 -1057.618902 17.910753 BFGS: 361 16:35:45 -1058.451167 17.824986 BFGS: 362 16:35:45 -1059.275268 17.740298 BFGS: 363 16:35:45 -1060.094523 17.651570 BFGS: 364 16:35:46 -1060.905784 17.567617 BFGS: 365 16:35:46 -1061.713445 17.481211 BFGS: 366 16:35:46 -1062.513699 17.398486 BFGS: 367 16:35:46 -1063.311423 17.309547 BFGS: 368 16:35:46 -1064.101773 17.226152 BFGS: 369 16:35:46 -1064.890435 17.137874 BFGS: 370 16:35:47 -1065.672927 17.060086 BFGS: 371 16:35:47 -1066.454384 16.974848 BFGS: 372 16:35:47 -1067.231200 16.892039 BFGS: 373 16:35:48 -1068.006827 16.807415 BFGS: 374 16:35:48 -1068.778775 16.725237 BFGS: 375 16:35:49 -1069.549954 16.642495 BFGS: 376 16:35:49 -1070.318378 16.561650 BFGS: 377 16:35:49 -1071.086759 16.481081 BFGS: 378 16:35:50 -1071.853364 16.405943 BFGS: 379 16:35:50 -1072.620839 16.327670 BFGS: 380 16:35:51 -1073.387400 16.251061 BFGS: 381 16:35:51 -1074.155518 16.179597 BFGS: 382 16:35:51 -1074.924012 16.105105 BFGS: 383 16:35:52 -1075.694803 16.032877 BFGS: 384 16:35:52 -1076.466740 15.961446 BFGS: 385 16:35:52 -1077.241595 15.892367 BFGS: 386 16:35:52 -1078.018011 15.824691 BFGS: 387 16:35:52 -1078.798503 15.763397 BFGS: 388 16:35:53 -1079.581888 15.703181 BFGS: 389 16:35:53 -1080.370538 15.642989 BFGS: 390 16:35:53 -1081.162571 15.580878 BFGS: 391 16:35:54 -1081.959976 15.522432 BFGS: 392 16:35:54 -1082.761148 15.466865 BFGS: 393 16:35:54 -1083.568049 15.416467 BFGS: 394 16:35:54 -1084.378041 15.363801 BFGS: 395 16:35:55 -1085.185037 15.303706 BFGS: 396 16:35:55 -1085.986633 15.241594 BFGS: 397 16:35:56 -1086.780687 15.177356 BFGS: 398 16:35:56 -1087.563854 15.114187 BFGS: 399 16:35:56 -1088.321098 15.042225 BFGS: 400 16:35:57 -1089.041335 14.960688 BFGS: 401 16:35:57 -1089.718301 14.864930 BFGS: 402 16:35:57 -1090.370125 14.760536 BFGS: 403 16:35:58 -1091.016966 14.652715 BFGS: 404 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BFGS: 428 16:36:06 -1107.015203 12.588146 BFGS: 429 16:36:06 -1107.797611 12.553201 BFGS: 430 16:36:06 -1108.600774 12.508507 BFGS: 431 16:36:06 -1109.444692 12.459175 BFGS: 432 16:36:06 -1110.323779 12.403705 BFGS: 433 16:36:06 -1111.234021 12.348388 BFGS: 434 16:36:06 -1112.179226 12.294249 BFGS: 435 16:36:06 -1113.157287 12.243593 BFGS: 436 16:36:06 -1114.168565 12.195133 BFGS: 437 16:36:07 -1115.215215 12.148347 BFGS: 438 16:36:07 -1116.296877 12.104386 BFGS: 439 16:36:07 -1117.409786 12.061911 BFGS: 440 16:36:07 -1118.554198 12.021174 BFGS: 441 16:36:07 -1119.727275 11.985218 BFGS: 442 16:36:08 -1120.926371 11.948261 BFGS: 443 16:36:08 -1122.147697 11.911384 BFGS: 444 16:36:08 -1123.385150 11.878872 BFGS: 445 16:36:08 -1124.634008 11.843362 BFGS: 446 16:36:09 -1125.887897 11.802757 BFGS: 447 16:36:09 -1127.144453 11.755254 BFGS: 448 16:36:09 -1128.404158 11.698905 BFGS: 449 16:36:10 -1129.590037 11.635709 BFGS: 450 16:36:11 -1130.591163 11.579689 BFGS: 451 16:36:11 -1131.439735 11.524530 BFGS: 452 16:36:12 -1132.201721 11.473480 BFGS: 453 16:36:12 -1132.909862 11.422060 BFGS: 454 16:36:13 -1133.589147 11.372944 BFGS: 455 16:36:13 -1134.247714 11.322910 BFGS: 456 16:36:13 -1134.892270 11.272323 BFGS: 457 16:36:14 -1135.530320 11.221039 BFGS: 458 16:36:14 -1136.162541 11.169194 BFGS: 459 16:36:14 -1136.788701 11.122192 BFGS: 460 16:36:14 -1137.409212 11.069409 BFGS: 461 16:36:14 -1138.028541 11.015406 BFGS: 462 16:36:15 -1138.643617 10.960828 BFGS: 463 16:36:15 -1139.255243 10.906889 BFGS: 464 16:36:15 -1139.860914 10.850773 BFGS: 465 16:36:15 -1140.464603 10.795029 BFGS: 466 16:36:15 -1141.062018 10.737371 BFGS: 467 16:36:16 -1141.657458 10.679439 BFGS: 468 16:36:16 -1142.247821 10.622193 BFGS: 469 16:36:16 -1142.835030 10.563072 BFGS: 470 16:36:17 -1143.418141 10.505137 BFGS: 471 16:36:17 -1143.995524 10.445225 BFGS: 472 16:36:18 -1144.569712 10.383535 BFGS: 473 16:36:19 -1145.140504 10.321522 BFGS: 474 16:36:19 -1145.707606 10.260119 BFGS: 475 16:36:19 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16:36:30 -1170.536412 12.791649 BFGS: 524 16:36:31 -1171.013746 12.927292 BFGS: 525 16:36:31 -1171.489307 13.061714 BFGS: 526 16:36:31 -1171.966343 13.199051 BFGS: 527 16:36:32 -1172.442578 13.335461 BFGS: 528 16:36:32 -1172.919168 13.473353 BFGS: 529 16:36:32 -1173.395091 13.612226 BFGS: 530 16:36:33 -1173.870036 13.749493 BFGS: 531 16:36:33 -1174.345805 13.888310 BFGS: 532 16:36:33 -1174.820108 14.025854 BFGS: 533 16:36:34 -1175.295424 14.166038 BFGS: 534 16:36:34 -1175.770424 14.305794 BFGS: 535 16:36:34 -1176.245645 14.446383 BFGS: 536 16:36:34 -1176.720587 14.586895 BFGS: 537 16:36:34 -1177.195495 14.728346 BFGS: 538 16:36:35 -1177.670184 14.869664 BFGS: 539 16:36:35 -1178.145135 15.011540 BFGS: 540 16:36:35 -1178.620102 15.153400 BFGS: 541 16:36:36 -1179.092599 15.293470 BFGS: 542 16:36:36 -1179.567252 15.436953 BFGS: 543 16:36:36 -1180.040225 15.576424 BFGS: 544 16:36:36 -1180.514617 15.720326 BFGS: 545 16:36:36 -1180.988449 15.863141 BFGS: 546 16:36:36 -1181.462195 16.006581 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19.580889 BFGS: 571 16:36:47 -1193.472236 19.733608 BFGS: 572 16:36:47 -1193.957076 19.886931 BFGS: 573 16:36:48 -1194.442323 20.040244 BFGS: 574 16:36:48 -1194.927827 20.192645 BFGS: 575 16:36:49 -1195.414021 20.346343 BFGS: 576 16:36:49 -1195.898461 20.499027 BFGS: 577 16:36:49 -1196.385885 20.654831 BFGS: 578 16:36:49 -1196.870674 20.808827 BFGS: 579 16:36:50 -1197.358733 20.965665 BFGS: 580 16:36:50 -1197.839900 21.117628 BFGS: 581 16:36:50 -1198.331875 21.274026 BFGS: 582 16:36:51 -1198.814670 21.428869 BFGS: 583 16:36:51 -1199.302560 21.584742 BFGS: 584 16:36:51 -1199.789771 21.740920 BFGS: 585 16:36:51 -1200.278131 21.893752 BFGS: 586 16:36:52 -1200.767047 22.050262 BFGS: 587 16:36:52 -1201.254501 22.206333 BFGS: 588 16:36:52 -1201.743424 22.363717 BFGS: 589 16:36:52 -1202.231748 22.518894 BFGS: 590 16:36:53 -1202.721517 22.676091 BFGS: 591 16:36:53 -1203.209669 22.832751 BFGS: 592 16:36:53 -1203.699792 22.991052 BFGS: 593 16:36:54 -1204.188481 23.148889 BFGS: 594 16:36:54 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16:36:59 -1216.716960 26.893846 BFGS: 619 16:36:59 -1217.238666 27.033426 BFGS: 620 16:36:59 -1217.764907 27.174537 BFGS: 621 16:36:59 -1218.297780 27.314445 BFGS: 622 16:37:00 -1218.835860 27.451636 BFGS: 623 16:37:00 -1219.381558 27.589240 BFGS: 624 16:37:01 -1219.933962 27.725780 BFGS: 625 16:37:01 -1220.494282 27.861686 BFGS: 626 16:37:02 -1221.063276 27.996955 BFGS: 627 16:37:02 -1221.641443 28.130911 BFGS: 628 16:37:02 -1222.230458 28.261865 BFGS: 629 16:37:02 -1222.831583 28.395952 BFGS: 630 16:37:02 -1223.444867 28.524818 BFGS: 631 16:37:03 -1224.069542 28.652155 BFGS: 632 16:37:03 -1224.707608 28.779825 BFGS: 633 16:37:04 -1225.359410 28.905372 BFGS: 634 16:37:05 -1226.027734 29.029878 BFGS: 635 16:37:05 -1226.710986 29.149539 BFGS: 636 16:37:05 -1227.411423 29.271729 BFGS: 637 16:37:06 -1228.129688 29.389716 BFGS: 638 16:37:06 -1228.867800 29.507443 BFGS: 639 16:37:07 -1229.624219 29.620969 BFGS: 640 16:37:07 -1230.402183 29.732308 BFGS: 641 16:37:07 -1231.201904 29.839520 BFGS: 642 16:37:08 -1232.025362 29.946380 BFGS: 643 16:37:08 -1232.874573 30.050344 BFGS: 644 16:37:08 -1233.748493 30.147467 BFGS: 645 16:37:09 -1234.650637 30.243997 BFGS: 646 16:37:09 -1235.581744 30.335191 BFGS: 647 16:37:10 -1236.543360 30.425788 BFGS: 648 16:37:10 -1237.537416 30.509839 BFGS: 649 16:37:11 -1238.565531 30.589384 BFGS: 650 16:37:11 -1239.629738 30.666018 BFGS: 651 16:37:12 -1240.731055 30.735308 BFGS: 652 16:37:13 -1241.872579 30.800553 BFGS: 653 16:37:14 -1243.055826 30.860383 BFGS: 654 16:37:14 -1244.282672 30.914424 BFGS: 655 16:37:15 -1245.555327 30.962473 BFGS: 656 16:37:15 -1246.874448 31.003895 BFGS: 657 16:37:15 -1248.244819 31.037912 BFGS: 658 16:37:16 -1249.668532 31.067194 BFGS: 659 16:37:16 -1251.147304 31.088895 BFGS: 660 16:37:16 -1252.684229 31.102350 BFGS: 661 16:37:17 -1254.280523 31.107729 BFGS: 662 16:37:17 -1255.938628 31.105075 BFGS: 663 16:37:17 -1257.664577 31.093182 BFGS: 664 16:37:18 -1259.456550 31.071329 BFGS: 665 16:37:18 -1261.318005 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16:37:37 -1390.555521 24.020658 BFGS: 714 16:37:38 -1393.889347 23.879809 BFGS: 715 16:37:38 -1397.316690 23.733088 BFGS: 716 16:37:39 -1400.843814 23.580182 BFGS: 717 16:37:39 -1404.484632 23.419914 BFGS: 718 16:37:40 -1408.250373 23.251464 BFGS: 719 16:37:40 -1412.149436 23.074202 BFGS: 720 16:37:40 -1416.190859 22.886190 BFGS: 721 16:37:41 -1420.382234 22.691229 BFGS: 722 16:37:42 -1424.732335 22.487644 BFGS: 723 16:37:43 -1429.252310 22.277347 BFGS: 724 16:37:43 -1433.944573 22.062840 BFGS: 725 16:37:44 -1438.815436 21.843149 BFGS: 726 16:37:45 -1443.880889 21.618016 BFGS: 727 16:37:45 -1449.137803 21.389557 BFGS: 728 16:37:46 -1454.610671 21.405493 BFGS: 729 16:37:47 -1460.297860 21.489636 BFGS: 730 16:37:47 -1466.246589 21.526924 BFGS: 731 16:37:47 -1472.508119 21.502406 BFGS: 732 16:37:48 -1479.229481 21.445403 BFGS: 733 16:37:48 -1485.904889 21.343183 BFGS: 734 16:37:49 -1492.211853 21.215183 BFGS: 735 16:37:49 -1497.844277 21.049338 BFGS: 736 16:37:49 -1502.891490 20.878653 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16:38:23 -1648.164335 16.447520 BFGS: 809 16:38:23 -1649.706131 16.485212 BFGS: 810 16:38:24 -1651.243212 16.510134 BFGS: 811 16:38:25 -1652.765073 16.539472 BFGS: 812 16:38:25 -1654.281597 16.557850 BFGS: 813 16:38:26 -1655.781070 16.584613 BFGS: 814 16:38:27 -1657.273872 16.594726 BFGS: 815 16:38:27 -1658.746796 16.616102 BFGS: 816 16:38:28 -1660.214357 16.619322 BFGS: 817 16:38:28 -1661.662208 16.637583 BFGS: 818 16:38:29 -1663.101997 16.632473 BFGS: 819 16:38:30 -1664.518540 16.647389 BFGS: 820 16:38:30 -1665.926483 16.638183 BFGS: 821 16:38:31 -1667.312673 16.648307 BFGS: 822 16:38:32 -1668.686320 16.639008 BFGS: 823 16:38:32 -1670.040922 16.639866 BFGS: 824 16:38:34 -1671.378992 16.631221 BFGS: 825 16:38:34 -1672.700130 16.627119 BFGS: 826 16:38:34 -1674.001451 16.619597 BFGS: 827 16:38:35 -1675.287826 16.613530 BFGS: 828 16:38:35 -1676.552463 16.603821 BFGS: 829 16:38:36 -1677.802699 16.594065 BFGS: 830 16:38:37 -1679.031852 16.584973 BFGS: 831 16:38:37 -1680.245698 16.573842 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-2252.991977 12.704329 BFGS: 1367 16:41:59 -2253.146821 13.011484 BFGS: 1368 16:42:00 -2253.326330 13.480755 BFGS: 1369 16:42:00 -2253.677337 14.349132 BFGS: 1370 16:42:00 -2253.957838 14.896153 BFGS: 1371 16:42:00 -2254.198145 15.107392 BFGS: 1372 16:42:00 -2254.460562 15.150693 BFGS: 1373 16:42:00 -2254.800339 14.988864 BFGS: 1374 16:42:00 -2255.313402 14.597868 BFGS: 1375 16:42:00 -2255.896527 14.087412 BFGS: 1376 16:42:01 -2256.340139 13.888853 BFGS: 1377 16:42:01 -2256.655603 13.803452 BFGS: 1378 16:42:01 -2256.903029 13.836104 BFGS: 1379 16:42:01 -2257.092137 13.893414 BFGS: 1380 16:42:01 -2257.225964 14.091909 BFGS: 1381 16:42:01 -2257.292692 14.244676 BFGS: 1382 16:42:01 -2257.374258 14.611728 BFGS: 1383 16:42:01 -2257.473260 14.992742 BFGS: 1384 16:42:02 -2257.547829 15.297800 BFGS: 1385 16:42:02 -2257.600387 15.265513 BFGS: 1386 16:42:02 -2257.631156 15.272232 BFGS: 1387 16:42:02 -2257.680171 15.015488 BFGS: 1388 16:42:02 -2257.749252 14.847922 BFGS: 1389 16:42:02 -2257.845202 14.392580 BFGS: 1390 16:42:03 -2257.963998 14.150091 BFGS: 1391 16:42:03 -2258.103529 13.792058 BFGS: 1392 16:42:03 -2258.245770 13.758751 BFGS: 1393 16:42:04 -2258.362079 13.711437 BFGS: 1394 16:42:04 -2258.443324 13.836166 BFGS: 1395 16:42:04 -2258.501070 13.816262 BFGS: 1396 16:42:04 -2258.550690 13.814561 BFGS: 1397 16:42:05 -2258.598489 13.679608 BFGS: 1398 16:42:05 -2258.633792 13.569325 BFGS: 1399 16:42:05 -2258.655648 13.435215 BFGS: 1400 16:42:06 -2258.667875 13.413265 BFGS: 1401 16:42:06 -2258.681036 13.406055 BFGS: 1402 16:42:06 -2258.694324 13.422628 BFGS: 1403 16:42:06 -2258.716418 13.413516 BFGS: 1404 16:42:07 -2258.744999 13.337222 BFGS: 1405 16:42:07 -2258.796388 13.098523 BFGS: 1406 16:42:07 -2258.864237 12.726628 BFGS: 1407 16:42:07 -2258.959425 12.229967 BFGS: 1408 16:42:08 -2259.052967 11.902067 BFGS: 1409 16:42:08 -2259.125632 11.868337 BFGS: 1410 16:42:08 -2259.161831 12.009938 BFGS: 1411 16:42:08 -2259.174614 12.117348 BFGS: 1412 16:42:08 -2259.180499 12.142094 BFGS: 1413 16:42:09 -2259.185011 12.134225 BFGS: 1414 16:42:09 -2259.188150 12.110987 BFGS: 1415 16:42:09 -2259.192455 12.055373 BFGS: 1416 16:42:09 -2259.194543 12.036183 BFGS: 1417 16:42:10 -2259.199682 11.968504 BFGS: 1418 16:42:10 -2259.200071 11.963272 BFGS: 1419 16:42:10 -2259.200435 11.967743 BFGS: 1420 16:42:10 -2259.200529 11.968242 BFGS: 1421 16:42:11 -2259.200614 11.972424 BFGS: 1422 16:42:11 -2259.200650 11.975861 BFGS: 1423 16:42:11 -2259.200715 11.985603 BFGS: 1424 16:42:12 -2259.200776 11.992646 BFGS: 1425 16:42:12 -2259.200959 12.007329 BFGS: 1426 16:42:12 -2259.201324 12.023614 BFGS: 1427 16:42:13 -2259.202237 12.042897 BFGS: 1428 16:42:13 -2259.204179 12.050915 BFGS: 1429 16:42:14 -2259.207625 12.019380 BFGS: 1430 16:42:14 -2259.211436 11.928440 BFGS: 1431 16:42:14 -2259.213394 11.835598 BFGS: 1432 16:42:15 -2259.213757 11.803858 BFGS: 1433 16:42:15 -2259.213791 11.802739 BFGS: 1434 16:42:15 -2259.213802 11.803800 BFGS: 1435 16:42:16 -2259.213808 11.805587 BFGS: 1436 16:42:16 -2259.213810 11.805739 BFGS: 1437 16:42:16 -2259.213814 11.806125 BFGS: 1438 16:42:17 -2259.213818 11.806091 BFGS: 1439 16:42:17 -2259.213833 11.805910 BFGS: 1440 16:42:17 -2259.213867 11.805281 BFGS: 1441 16:42:17 -2259.213959 11.804051 BFGS: 1442 16:42:18 -2259.214195 11.801594 BFGS: 1443 16:42:18 -2259.214812 11.797190 BFGS: 1444 16:42:18 -2259.216428 11.789172 BFGS: 1445 16:42:19 -2259.220658 11.776848 BFGS: 1446 16:42:19 -2259.231395 11.749712 BFGS: 1447 16:42:20 -2259.260637 11.698140 BFGS: 1448 16:42:20 -2259.334616 11.603558 BFGS: 1449 16:42:20 -2259.532135 11.418788 BFGS: 1450 16:42:21 -2259.894263 11.149175 BFGS: 1451 16:42:21 -2260.488806 11.172592 BFGS: 1452 16:42:21 -2261.374177 11.627763 BFGS: 1453 16:42:21 -2262.642022 11.972183 BFGS: 1454 16:42:21 -2264.361964 12.172405 BFGS: 1455 16:42:21 -2266.672876 12.146527 BFGS: 1456 16:42:21 -2269.752125 11.758604 BFGS: 1457 16:42:22 -2273.469036 10.752045 BFGS: 1458 16:42:22 -2276.370844 9.343374 BFGS: 1459 16:42:22 -2278.601239 7.568672 BFGS: 1460 16:42:23 -2279.796998 6.145385 BFGS: 1461 16:42:23 -2280.550166 4.935056 BFGS: 1462 16:42:23 -2281.055871 4.034776 BFGS: 1463 16:42:23 -2281.394259 3.651039 BFGS: 1464 16:42:24 -2281.601636 3.345568 BFGS: 1465 16:42:24 -2281.700143 3.440803 BFGS: 1466 16:42:24 -2281.714051 3.429519 BFGS: 1467 16:42:25 -2281.715361 3.387053 BFGS: 1468 16:42:25 -2281.716007 3.344539 BFGS: 1469 16:42:25 -2281.716096 3.336952 BFGS: 1470 16:42:26 -2281.716282 3.328974 BFGS: 1471 16:42:26 -2281.716409 3.328607 BFGS: 1472 16:42:26 -2281.717630 3.343992 BFGS: 1473 16:42:27 -2281.719942 3.369678 BFGS: 1474 16:42:27 -2281.725539 3.413684 BFGS: 1475 16:42:27 -2281.740491 3.490621 BFGS: 1476 16:42:27 -2281.777481 3.598519 BFGS: 1477 16:42:28 -2281.869239 3.716764 BFGS: 1478 16:42:28 -2282.074884 3.713071 BFGS: 1479 16:42:28 -2282.449769 3.273358 BFGS: 1480 16:42:29 -2282.890350 2.082097 BFGS: 1481 16:42:29 -2283.125334 0.759874 BFGS: 1482 16:42:29 -2283.175799 0.130117 BFGS: 1483 16:42:30 -2283.178532 0.019738 BFGS: 1484 16:42:30 -2283.178597 0.006161 BFGS: 1485 16:42:31 -2283.178602 0.001464 BFGS: 1486 16:42:31 -2283.178603 0.000511 BFGS: 1487 16:42:31 -2283.178603 0.000108 BFGS: 1488 16:42:31 -2283.178603 0.000030 BFGS: 1489 16:42:31 -2283.178603 0.000012 BFGS: 1490 16:42:31 -2283.178603 0.000004 BFGS: 1491 16:42:32 -2283.178603 0.000001 BFGS: 1492 16:42:32 -2283.178603 0.000000 BFGS: 1493 16:42:32 -2283.178603 0.000000 BFGS: 1494 16:42:32 -2283.178603 0.000000 BFGS: 1495 16:42:32 -2283.178603 0.000000 BFGS: 1496 16:42:33 -2283.178603 0.000000 Minimization converged after 1496 steps. Maximum force component: 1.2967513176355566e-08 eV/Angstrom Maximum stress component: 5.243863006274844e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.67269539 0.16791181 0.70561865] [0.32730461 0.16791181 0.79438135] [0.17269539 0.66791181 0.70561865] [0.82730461 0.66791181 0.79438135] [0.32730461 0.83208819 0.29438135] [0.67269539 0.83208819 0.20561865] [0.82730461 0.33208819 0.29438135] [0.17269539 0.33208819 0.20561865] [0.85825992 0.16877724 0.01237804] [0.14174008 0.16877724 0.48762196] [0.35825992 0.66877724 0.01237804] [0.64174008 0.66877724 0.48762196] [0.14174008 0.83122276 0.98762196] [0.85825992 0.83122276 0.51237804] [0.64174008 0.33122276 0.98762196] [0.35825992 0.33122276 0.51237804] [0.79637021 0.83207126 0.07658666] [0.20362979 0.83207126 0.42341334] [0.29637021 0.33207126 0.07658666] [0.70362979 0.33207126 0.42341334] [0.20362979 0.16792874 0.92341334] [0.79637021 0.16792874 0.57658666] [0.70362979 0.66792874 0.92341334] [0.29637021 0.66792874 0.57658666] [0.76545142 0.6679744 0.35885351] [0.23454858 0.6679744 0.14114649] [0.26545142 0.1679744 0.35885351] [0.73454858 0.1679744 0.14114649] [0.23454858 0.3320256 0.64114649] [0.76545142 0.3320256 0.85885351] [0.73454858 0.8320256 0.64114649] [0.26545142 0.8320256 0.85885351] [0.61063785 0.82719083 0.7689584 ] [0.38936215 0.82719083 0.7310416 ] [0.11063785 0.32719083 0.7689584 ] [0.88936215 0.32719083 0.7310416 ] [0.38936215 0.17280917 0.2310416 ] [0.61063785 0.17280917 0.2689584 ] [0.88936215 0.67280917 0.2310416 ] [0.11063785 0.67280917 0.2689584 ] [0.51616092 0.73339056 0.60987395] [0.48383908 0.73339056 0.89012605] [0.01616092 0.23339056 0.60987395] [0.98383908 0.23339056 0.89012605] [0.48383908 0.26660944 0.39012605] [0.51616092 0.26660944 0.10987395] [0.98383908 0.76660944 0.39012605] [0.01616092 0.76660944 0.10987395] [0.45196039 0.20406977 0.6704965 ] [0.54803961 0.20406977 0.8295035 ] [0.95196039 0.70406977 0.6704965 ] [0.04803961 0.70406977 0.8295035 ] [0.54803961 0.79593023 0.3295035 ] [0.45196039 0.79593023 0.1704965 ] [0.04803961 0.29593023 0.3295035 ] [0.95196039 0.29593023 0.1704965 ] [0.57939338 0.31640169 0.54934922] [0.42060662 0.31640169 0.95065078] [0.07939338 0.81640169 0.54934922] [0.92060662 0.81640169 0.95065078] [0.42060662 0.68359831 0.45065078] [0.57939338 0.68359831 0.04934922] [0.92060662 0.18359831 0.45065078] [0.07939338 0.18359831 0.04934922]] cellpar = Cell([[23.43168893338336, 1.3121657602931083e-16, -4.641335562972005], [7.737722424804413e-17, 3.516996912549013, -4.572546880932128e-17], [-1.6363322263926428, -3.665786140845131e-17, 5.060862583171638]]) forces = [[-3.74485973e-09 -2.77093678e-09 2.26997486e-09] [ 3.74485973e-09 -2.77093678e-09 -2.26997486e-09] [-3.74485973e-09 -2.77093678e-09 2.26997486e-09] [ 3.74485973e-09 -2.77093678e-09 -2.26997486e-09] [ 3.74485973e-09 2.77093678e-09 -2.26997486e-09] [-3.74485973e-09 2.77093678e-09 2.26997486e-09] [ 3.74485973e-09 2.77093678e-09 -2.26997486e-09] [-3.74485973e-09 2.77093678e-09 2.26997486e-09] [ 4.58752323e-09 4.20103107e-09 6.38418786e-09] [-4.58752323e-09 4.20103107e-09 -6.38418786e-09] [ 4.58752323e-09 4.20103107e-09 6.38418786e-09] [-4.58752323e-09 4.20103107e-09 -6.38418786e-09] [-4.58752323e-09 -4.20103107e-09 -6.38418786e-09] [ 4.58752323e-09 -4.20103107e-09 6.38418786e-09] [-4.58752323e-09 -4.20103107e-09 -6.38418786e-09] [ 4.58752323e-09 -4.20103107e-09 6.38418786e-09] [-4.57799571e-09 1.81999948e-09 4.03625675e-09] [ 4.57799571e-09 1.81999948e-09 -4.03625675e-09] [-4.57799571e-09 1.81999948e-09 4.03625675e-09] [ 4.57799571e-09 1.81999948e-09 -4.03625675e-09] [ 4.57799571e-09 -1.81999948e-09 -4.03625675e-09] [-4.57799571e-09 -1.81999948e-09 4.03625675e-09] [ 4.57799571e-09 -1.81999948e-09 -4.03625675e-09] [-4.57799571e-09 -1.81999948e-09 4.03625675e-09] [ 7.22431513e-09 -6.90986857e-09 3.50921265e-10] [-7.22431513e-09 -6.90986857e-09 -3.50921265e-10] [ 7.22431513e-09 -6.90986857e-09 3.50921265e-10] [-7.22431513e-09 -6.90986857e-09 -3.50921265e-10] [-7.22431513e-09 6.90986857e-09 -3.50921265e-10] [ 7.22431513e-09 6.90986857e-09 3.50921265e-10] [-7.22431513e-09 6.90986857e-09 -3.50921265e-10] [ 7.22431513e-09 6.90986857e-09 3.50921265e-10] [ 8.98869696e-09 7.46846440e-09 1.29675132e-08] [-8.98869696e-09 7.46846440e-09 -1.29675132e-08] [ 8.98869696e-09 7.46846440e-09 1.29675132e-08] [-8.98869696e-09 7.46846440e-09 -1.29675132e-08] [-8.98869696e-09 -7.46846440e-09 -1.29675132e-08] [ 8.98869696e-09 -7.46846440e-09 1.29675132e-08] [-8.98869696e-09 -7.46846440e-09 -1.29675132e-08] [ 8.98869696e-09 -7.46846440e-09 1.29675132e-08] [-1.62468228e-09 1.39465080e-09 -6.90427656e-09] [ 1.62468228e-09 1.39465080e-09 6.90427656e-09] [-1.62468228e-09 1.39465080e-09 -6.90427656e-09] [ 1.62468228e-09 1.39465080e-09 6.90427656e-09] [ 1.62468228e-09 -1.39465080e-09 6.90427656e-09] [-1.62468228e-09 -1.39465080e-09 -6.90427656e-09] [ 1.62468228e-09 -1.39465080e-09 6.90427656e-09] [-1.62468228e-09 -1.39465080e-09 -6.90427656e-09] [ 4.29371310e-09 -5.58688410e-09 9.07876776e-10] [-4.29371310e-09 -5.58688410e-09 -9.07876776e-10] [ 4.29371310e-09 -5.58688410e-09 9.07876776e-10] [-4.29371310e-09 -5.58688410e-09 -9.07876776e-10] [-4.29371310e-09 5.58688410e-09 -9.07876776e-10] [ 4.29371310e-09 5.58688410e-09 9.07876776e-10] [-4.29371310e-09 5.58688410e-09 -9.07876776e-10] [ 4.29371310e-09 5.58688410e-09 9.07876776e-10] [ 3.97818031e-09 -1.73971606e-10 9.99958644e-09] [-3.97818031e-09 -1.73971606e-10 -9.99958644e-09] [ 3.97818031e-09 -1.73971606e-10 9.99958644e-09] [-3.97818031e-09 -1.73971606e-10 -9.99958644e-09] [-3.97818031e-09 1.73971606e-10 -9.99958644e-09] [ 3.97818031e-09 1.73971606e-10 9.99958644e-09] [-3.97818031e-09 1.73971606e-10 -9.99958644e-09] [ 3.97818031e-09 1.73971606e-10 9.99958644e-09]] stress = [-3.03219629e-10 5.24386301e-10 -6.49350896e-11 4.28290824e-27 -2.05950264e-10 6.00989602e-27] energy per atom = -35.674665668576466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0