element(s): ['Al', 'Pt'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', '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: ['12.9952', '0.82509696', '0.40725568', '0.8202655', '0.39809635', '0.24818494', '0.83829379', '0.17669856', '0.41052557', '0.80317945', '0.024993866', '0.78128983', '0.45943242', '0.099293474', '0.49042636', '0.96846349', '0.64523092', '0.36937644', '0.84294456', '0.77939314', '0.71471928', '0.34870482', '0.91680281'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.90725568 0.5702655 0.02309635] [0.74818494 0.58829379 0.80169856] [0.91052557 0.55317945 0.64999387] [0.28128983 0.20943242 0.72429347] [0.49042636 0.21846349 0.77023092] [0.36937644 0.09294456 0.90439314] [0.21471928 0.09870482 0.54180281]] spacegroup = 88 cell = [[12.9952, 0, 0], [0, 12.9952, 0], [0, 0, 10.7223]] ========================================= Step Time Energy fmax BFGS: 0 14:50:41 -448.650995 0.577656 BFGS: 1 14:50:41 -448.794390 0.573708 BFGS: 2 14:50:41 -449.443086 0.553205 BFGS: 3 14:50:41 -449.809242 0.537034 BFGS: 4 14:50:41 -449.995457 0.522875 BFGS: 5 14:50:41 -450.122812 0.508356 BFGS: 6 14:50:41 -450.262120 0.492612 BFGS: 7 14:50:42 -450.417600 0.476067 BFGS: 8 14:50:42 -450.575673 0.459182 BFGS: 9 14:50:42 -450.720225 0.442378 BFGS: 10 14:50:42 -450.840439 0.425982 BFGS: 11 14:50:42 -450.935491 0.410200 BFGS: 12 14:50:42 -451.014085 0.395107 BFGS: 13 14:50:43 -451.087506 0.380646 BFGS: 14 14:50:43 -451.161960 0.366656 BFGS: 15 14:50:43 -451.238331 0.352978 BFGS: 16 14:50:43 -451.315053 0.339496 BFGS: 17 14:50:43 -451.389830 0.326133 BFGS: 18 14:50:44 -451.460410 0.312831 BFGS: 19 14:50:44 -451.525009 0.299543 BFGS: 20 14:50:44 -451.582636 0.286209 BFGS: 21 14:50:44 -451.633372 0.272748 BFGS: 22 14:50:44 -451.678555 0.259041 BFGS: 23 14:50:44 -451.720714 0.244921 BFGS: 24 14:50:45 -451.762937 0.230197 BFGS: 25 14:50:45 -451.807762 0.214704 BFGS: 26 14:50:45 -451.856319 0.198333 BFGS: 27 14:50:45 -451.908170 0.181037 BFGS: 28 14:50:46 -451.961516 0.172695 BFGS: 29 14:50:46 -452.013560 0.170164 BFGS: 30 14:50:46 -452.061205 0.157082 BFGS: 31 14:50:46 -452.102763 0.151990 BFGS: 32 14:50:46 -452.136395 0.143738 BFGS: 33 14:50:46 -452.176655 0.137567 BFGS: 34 14:50:47 -452.220859 0.139732 BFGS: 35 14:50:47 -452.256047 0.110290 BFGS: 36 14:50:47 -452.283489 0.135971 BFGS: 37 14:50:47 -452.305905 0.146745 BFGS: 38 14:50:47 -452.327994 0.146178 BFGS: 39 14:50:47 -452.351632 0.139018 BFGS: 40 14:50:47 -452.377344 0.127880 BFGS: 41 14:50:48 -452.404786 0.114190 BFGS: 42 14:50:48 -452.433089 0.106569 BFGS: 43 14:50:48 -452.460909 0.100979 BFGS: 44 14:50:48 -452.487055 0.107066 BFGS: 45 14:50:49 -452.510705 0.123486 BFGS: 46 14:50:49 -452.532245 0.139596 BFGS: 47 14:50:49 -452.552410 0.155164 BFGS: 48 14:50:49 -452.571849 0.170132 BFGS: 49 14:50:49 -452.591137 0.184454 BFGS: 50 14:50:49 -452.610704 0.198028 BFGS: 51 14:50:50 -452.630892 0.210088 BFGS: 52 14:50:50 -452.651666 0.220539 BFGS: 53 14:50:50 -452.673002 0.229833 BFGS: 54 14:50:50 -452.695180 0.238866 BFGS: 55 14:50:50 -452.719210 0.247667 BFGS: 56 14:50:50 -452.746116 0.256270 BFGS: 57 14:50:50 -452.777480 0.272023 BFGS: 58 14:50:51 -452.816796 0.296380 BFGS: 59 14:50:51 -452.873277 0.327996 BFGS: 60 14:50:51 -452.924003 0.321366 BFGS: 61 14:50:51 -452.987311 0.305859 BFGS: 62 14:50:51 -453.073589 0.289289 BFGS: 63 14:50:51 -453.177918 0.306440 BFGS: 64 14:50:51 -453.305816 0.322066 BFGS: 65 14:50:51 -453.448887 0.331823 BFGS: 66 14:50:52 -453.596675 0.333605 BFGS: 67 14:50:52 -453.735229 0.326791 BFGS: 68 14:50:52 -453.856643 0.312580 BFGS: 69 14:50:52 -453.959391 0.292309 BFGS: 70 14:50:52 -454.049268 0.264823 BFGS: 71 14:50:52 -454.130290 0.225993 BFGS: 72 14:50:52 -454.221443 0.183962 BFGS: 73 14:50:52 -454.270992 0.176603 BFGS: 74 14:50:52 -454.319132 0.193821 BFGS: 75 14:50:53 -454.363270 0.196903 BFGS: 76 14:50:53 -454.406711 0.197302 BFGS: 77 14:50:53 -454.438645 0.203042 BFGS: 78 14:50:53 -454.472996 0.210365 BFGS: 79 14:50:53 -454.511552 0.218347 BFGS: 80 14:50:53 -454.554606 0.226417 BFGS: 81 14:50:53 -454.601537 0.234296 BFGS: 82 14:50:53 -454.651419 0.241712 BFGS: 83 14:50:53 -454.703373 0.248561 BFGS: 84 14:50:54 -454.756826 0.255089 BFGS: 85 14:50:54 -454.811885 0.262021 BFGS: 86 14:50:54 -454.870045 0.268348 BFGS: 87 14:50:54 -454.931203 0.273878 BFGS: 88 14:50:54 -454.997109 0.278463 BFGS: 89 14:50:54 -455.071026 0.281780 BFGS: 90 14:50:54 -455.148957 0.282981 BFGS: 91 14:50:54 -455.231541 0.281863 BFGS: 92 14:50:54 -455.321921 0.278660 BFGS: 93 14:50:54 -455.420194 0.273801 BFGS: 94 14:50:54 -455.523878 0.267900 BFGS: 95 14:50:54 -455.629402 0.261770 BFGS: 96 14:50:54 -455.734790 0.256766 BFGS: 97 14:50:55 -455.811812 0.256960 BFGS: 98 14:50:55 -455.886226 0.261514 BFGS: 99 14:50:55 -455.952189 0.266335 BFGS: 100 14:50:55 -456.010169 0.269190 BFGS: 101 14:50:55 -456.066650 0.265868 BFGS: 102 14:50:55 -456.104886 0.256641 BFGS: 103 14:50:55 -456.134435 0.242349 BFGS: 104 14:50:55 -456.153342 0.230206 BFGS: 105 14:50:55 -456.168530 0.220508 BFGS: 106 14:50:55 -456.189757 0.212612 BFGS: 107 14:50:55 -456.206017 0.207240 BFGS: 108 14:50:55 -456.214085 0.211285 BFGS: 109 14:50:55 -456.217758 0.211666 BFGS: 110 14:50:56 -456.221594 0.213887 BFGS: 111 14:50:56 -456.229156 0.213432 BFGS: 112 14:50:56 -456.238426 0.209980 BFGS: 113 14:50:56 -456.246679 0.205187 BFGS: 114 14:50:56 -456.254598 0.199951 BFGS: 115 14:50:56 -456.262242 0.194662 BFGS: 116 14:50:56 -456.269705 0.189499 BFGS: 117 14:50:56 -456.277090 0.184537 BFGS: 118 14:50:56 -456.284499 0.179780 BFGS: 119 14:50:57 -456.291996 0.175215 BFGS: 120 14:50:57 -456.299618 0.170818 BFGS: 121 14:50:57 -456.307380 0.166566 BFGS: 122 14:50:57 -456.315285 0.162440 BFGS: 123 14:50:57 -456.323327 0.158423 BFGS: 124 14:50:57 -456.331494 0.154501 BFGS: 125 14:50:57 -456.339773 0.150663 BFGS: 126 14:50:57 -456.348149 0.146901 BFGS: 127 14:50:57 -456.356609 0.143205 BFGS: 128 14:50:57 -456.365139 0.139570 BFGS: 129 14:50:57 -456.373725 0.135990 BFGS: 130 14:50:58 -456.382355 0.132461 BFGS: 131 14:50:58 -456.391016 0.128978 BFGS: 132 14:50:58 -456.399698 0.129502 BFGS: 133 14:50:58 -456.408391 0.130410 BFGS: 134 14:50:58 -456.417085 0.131095 BFGS: 135 14:50:58 -456.425771 0.131574 BFGS: 136 14:50:58 -456.434442 0.131864 BFGS: 137 14:50:58 -456.443090 0.131976 BFGS: 138 14:50:58 -456.451708 0.131924 BFGS: 139 14:50:58 -456.460289 0.131719 BFGS: 140 14:50:58 -456.468828 0.131372 BFGS: 141 14:50:58 -456.477318 0.130890 BFGS: 142 14:50:58 -456.485755 0.130283 BFGS: 143 14:50:58 -456.494134 0.129558 BFGS: 144 14:50:58 -456.502449 0.128723 BFGS: 145 14:50:59 -456.510696 0.127784 BFGS: 146 14:50:59 -456.518872 0.126746 BFGS: 147 14:50:59 -456.526971 0.125616 BFGS: 148 14:50:59 -456.534991 0.124397 BFGS: 149 14:50:59 -456.542927 0.123096 BFGS: 150 14:50:59 -456.550776 0.121716 BFGS: 151 14:50:59 -456.558534 0.120262 BFGS: 152 14:50:59 -456.566199 0.118737 BFGS: 153 14:50:59 -456.573766 0.117144 BFGS: 154 14:50:59 -456.581234 0.115487 BFGS: 155 14:50:59 -456.588599 0.113769 BFGS: 156 14:50:59 -456.595858 0.111993 BFGS: 157 14:50:59 -456.603008 0.110161 BFGS: 158 14:50:59 -456.610048 0.108277 BFGS: 159 14:50:59 -456.616974 0.106342 BFGS: 160 14:50:59 -456.623785 0.104359 BFGS: 161 14:50:59 -456.630477 0.102330 BFGS: 162 14:51:00 -456.637048 0.100257 BFGS: 163 14:51:00 -456.643497 0.098142 BFGS: 164 14:51:00 -456.649821 0.095986 BFGS: 165 14:51:00 -456.656018 0.093792 BFGS: 166 14:51:00 -456.662086 0.091562 BFGS: 167 14:51:00 -456.668024 0.089296 BFGS: 168 14:51:00 -456.673829 0.086997 BFGS: 169 14:51:00 -456.679500 0.084666 BFGS: 170 14:51:00 -456.685035 0.082305 BFGS: 171 14:51:00 -456.690432 0.079914 BFGS: 172 14:51:00 -456.695690 0.077496 BFGS: 173 14:51:00 -456.700808 0.075052 BFGS: 174 14:51:00 -456.705784 0.072582 BFGS: 175 14:51:00 -456.710617 0.070089 BFGS: 176 14:51:00 -456.715304 0.067574 BFGS: 177 14:51:00 -456.719846 0.065039 BFGS: 178 14:51:00 -456.724241 0.062484 BFGS: 179 14:51:01 -456.728488 0.061397 BFGS: 180 14:51:01 -456.732585 0.060932 BFGS: 181 14:51:01 -456.736532 0.060434 BFGS: 182 14:51:01 -456.740328 0.059902 BFGS: 183 14:51:01 -456.743972 0.059332 BFGS: 184 14:51:01 -456.747463 0.058725 BFGS: 185 14:51:01 -456.750800 0.058078 BFGS: 186 14:51:01 -456.753983 0.057388 BFGS: 187 14:51:01 -456.757011 0.056653 BFGS: 188 14:51:01 -456.759884 0.055869 BFGS: 189 14:51:01 -456.762601 0.055034 BFGS: 190 14:51:01 -456.765163 0.054143 BFGS: 191 14:51:01 -456.767569 0.053190 BFGS: 192 14:51:01 -456.769820 0.052171 BFGS: 193 14:51:01 -456.771916 0.051077 BFGS: 194 14:51:01 -456.773860 0.049900 BFGS: 195 14:51:02 -456.775652 0.048627 BFGS: 196 14:51:02 -456.777296 0.047243 BFGS: 197 14:51:02 -456.778797 0.045728 BFGS: 198 14:51:02 -456.780162 0.044050 BFGS: 199 14:51:02 -456.781403 0.042166 BFGS: 200 14:51:02 -456.782541 0.040003 BFGS: 201 14:51:02 -456.783610 0.038329 BFGS: 202 14:51:02 -456.784686 0.038069 BFGS: 203 14:51:02 -456.785957 0.036612 BFGS: 204 14:51:02 -456.787578 0.032791 BFGS: 205 14:51:02 -456.789918 0.025220 BFGS: 206 14:51:02 -456.791463 0.020600 BFGS: 207 14:51:02 -456.792605 0.018046 BFGS: 208 14:51:02 -456.793521 0.015341 BFGS: 209 14:51:02 -456.794242 0.012540 BFGS: 210 14:51:02 -456.794772 0.009679 BFGS: 211 14:51:02 -456.795112 0.007416 BFGS: 212 14:51:03 -456.795269 0.006762 BFGS: 213 14:51:03 -456.795338 0.006369 BFGS: 214 14:51:03 -456.795653 0.004593 BFGS: 215 14:51:03 -456.795881 0.004692 BFGS: 216 14:51:03 -456.796016 0.005148 BFGS: 217 14:51:03 -456.796055 0.004792 BFGS: 218 14:51:03 -456.796083 0.004152 BFGS: 219 14:51:03 -456.796125 0.003030 BFGS: 220 14:51:03 -456.796165 0.001846 BFGS: 221 14:51:03 -456.796185 0.002157 BFGS: 222 14:51:03 -456.796192 0.001891 BFGS: 223 14:51:03 -456.796197 0.001397 BFGS: 224 14:51:03 -456.796203 0.000991 BFGS: 225 14:51:03 -456.796207 0.000827 BFGS: 226 14:51:03 -456.796209 0.000741 BFGS: 227 14:51:03 -456.796209 0.000668 BFGS: 228 14:51:04 -456.796210 0.000554 BFGS: 229 14:51:04 -456.796211 0.000355 BFGS: 230 14:51:04 -456.796212 0.000282 BFGS: 231 14:51:04 -456.796212 0.000245 BFGS: 232 14:51:04 -456.796212 0.000208 BFGS: 233 14:51:04 -456.796212 0.000144 BFGS: 234 14:51:04 -456.796212 0.000105 BFGS: 235 14:51:04 -456.796212 0.000086 BFGS: 236 14:51:04 -456.796212 0.000074 BFGS: 237 14:51:04 -456.796212 0.000060 BFGS: 238 14:51:04 -456.796212 0.000051 BFGS: 239 14:51:04 -456.796212 0.000040 BFGS: 240 14:51:04 -456.796212 0.000031 BFGS: 241 14:51:04 -456.796212 0.000024 BFGS: 242 14:51:04 -456.796212 0.000025 BFGS: 243 14:51:04 -456.796212 0.000023 BFGS: 244 14:51:05 -456.796212 0.000015 BFGS: 245 14:51:05 -456.796212 0.000007 BFGS: 246 14:51:05 -456.796212 0.000004 BFGS: 247 14:51:05 -456.796212 0.000003 BFGS: 248 14:51:05 -456.796212 0.000003 BFGS: 249 14:51:05 -456.796212 0.000002 BFGS: 250 14:51:05 -456.796212 0.000001 BFGS: 251 14:51:05 -456.796212 0.000000 BFGS: 252 14:51:05 -456.796212 0.000000 BFGS: 253 14:51:05 -456.796212 0.000000 BFGS: 254 14:51:05 -456.796212 0.000000 BFGS: 255 14:51:05 -456.796212 0.000000 BFGS: 256 14:51:05 -456.796212 0.000000 BFGS: 257 14:51:05 -456.796212 0.000000 BFGS: 258 14:51:05 -456.796212 0.000000 BFGS: 259 14:51:05 -456.796212 0.000000 BFGS: 260 14:51:06 -456.796212 0.000000 BFGS: 261 14:51:06 -456.796212 0.000000 BFGS: 262 14:51:06 -456.796212 0.000000 BFGS: 263 14:51:06 -456.796212 0.000000 BFGS: 264 14:51:06 -456.796212 0.000000 BFGS: 265 14:51:06 -456.796212 0.000000 BFGS: 266 14:51:06 -456.796212 0.000000 BFGS: 267 14:51:06 -456.796212 0.000000 BFGS: 268 14:51:06 -456.796212 0.000000 BFGS: 269 14:51:06 -456.796212 0.000000 BFGS: 270 14:51:06 -456.796212 0.000000 BFGS: 271 14:51:06 -456.796212 0.000000 BFGS: 272 14:51:06 -456.796212 0.000000 BFGS: 273 14:51:06 -456.796212 0.000000 BFGS: 274 14:51:06 -456.796212 0.000000 BFGS: 275 14:51:06 -456.796212 0.000000 BFGS: 276 14:51:07 -456.796212 0.000000 BFGS: 277 14:51:07 -456.796212 0.000000 BFGS: 278 14:51:07 -456.796212 0.000000 BFGS: 279 14:51:07 -456.796212 0.000000 Minimization converged after 279 steps. Maximum force component: 8.645186703799438e-09 eV/Angstrom Maximum stress component: 1.1181350404172055e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[1.36517619e-32 6.50038719e-32 1.07621961e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.09271625e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.97840778e-32 7.50000000e-01] [9.38236793e-01 5.87267266e-01 1.90235551e-02] [5.61763207e-01 9.12732734e-01 5.19023555e-01] [4.12732734e-01 4.38236793e-01 2.69023555e-01] [8.72672659e-02 6.17632073e-02 7.69023555e-01] [6.17632073e-02 9.12732734e-01 2.30976445e-01] [4.38236793e-01 5.87267266e-01 7.30976445e-01] [5.87267266e-01 6.17632073e-02 9.80976445e-01] [9.12732734e-01 4.38236793e-01 4.80976445e-01] [4.38236793e-01 8.72672659e-02 5.19023555e-01] [6.17632073e-02 4.12732734e-01 1.90235551e-02] [9.12732734e-01 9.38236793e-01 7.69023555e-01] [5.87267266e-01 5.61763207e-01 2.69023555e-01] [5.61763207e-01 4.12732734e-01 7.30976445e-01] [9.38236793e-01 8.72672659e-02 2.30976445e-01] [8.72672659e-02 5.61763207e-01 4.80976445e-01] [4.12732734e-01 9.38236793e-01 9.80976445e-01] [7.85949511e-01 6.01693188e-01 8.43304369e-01] [7.14050489e-01 8.98306812e-01 3.43304369e-01] [3.98306812e-01 2.85949511e-01 9.33043693e-02] [1.01693188e-01 2.14050489e-01 5.93304369e-01] [2.14050489e-01 8.98306812e-01 4.06695631e-01] [2.85949511e-01 6.01693188e-01 9.06695631e-01] [6.01693188e-01 2.14050489e-01 1.56695631e-01] [8.98306812e-01 2.85949511e-01 6.56695631e-01] [2.85949511e-01 1.01693188e-01 3.43304369e-01] [2.14050489e-01 3.98306812e-01 8.43304369e-01] [8.98306812e-01 7.85949511e-01 5.93304369e-01] [6.01693188e-01 7.14050489e-01 9.33043693e-02] [7.14050489e-01 3.98306812e-01 9.06695631e-01] [7.85949511e-01 1.01693188e-01 4.06695631e-01] [1.01693188e-01 7.14050489e-01 6.56695631e-01] [3.98306812e-01 7.85949511e-01 1.56695631e-01] [9.27006170e-01 5.82773533e-01 6.57724837e-01] [5.72993830e-01 9.17226467e-01 1.57724837e-01] [4.17226467e-01 4.27006170e-01 9.07724837e-01] [8.27735328e-02 7.29938299e-02 4.07724837e-01] [7.29938299e-02 9.17226467e-01 5.92275163e-01] [4.27006170e-01 5.82773533e-01 9.22751631e-02] [5.82773533e-01 7.29938299e-02 3.42275163e-01] [9.17226467e-01 4.27006170e-01 8.42275163e-01] [4.27006170e-01 8.27735328e-02 1.57724837e-01] [7.29938299e-02 4.17226467e-01 6.57724837e-01] [9.17226467e-01 9.27006170e-01 4.07724837e-01] [5.82773533e-01 5.72993830e-01 9.07724837e-01] [5.72993830e-01 4.17226467e-01 9.22751631e-02] [9.27006170e-01 8.27735328e-02 5.92275163e-01] [8.27735328e-02 5.72993830e-01 8.42275163e-01] [4.17226467e-01 9.27006170e-01 3.42275163e-01] [2.52642700e-01 2.00065889e-01 7.60065223e-01] [2.47357300e-01 2.99934111e-01 2.60065223e-01] [7.99934111e-01 7.52642700e-01 1.00652229e-02] [7.00065889e-01 7.47357300e-01 5.10065223e-01] [7.47357300e-01 2.99934111e-01 4.89934777e-01] [7.52642700e-01 2.00065889e-01 9.89934777e-01] [2.00065889e-01 7.47357300e-01 2.39934777e-01] [2.99934111e-01 7.52642700e-01 7.39934777e-01] [7.52642700e-01 7.00065889e-01 2.60065223e-01] [7.47357300e-01 7.99934111e-01 7.60065223e-01] [2.99934111e-01 2.52642700e-01 5.10065223e-01] [2.00065889e-01 2.47357300e-01 1.00652229e-02] [2.47357300e-01 7.99934111e-01 9.89934777e-01] [2.52642700e-01 7.00065889e-01 4.89934777e-01] [7.00065889e-01 2.47357300e-01 7.39934777e-01] [7.99934111e-01 2.52642700e-01 2.39934777e-01] [4.63852467e-01 2.03001482e-01 7.18149167e-01] [3.61475333e-02 2.96998518e-01 2.18149167e-01] [7.96998518e-01 9.63852467e-01 9.68149167e-01] [7.03001482e-01 5.36147533e-01 4.68149167e-01] [5.36147533e-01 2.96998518e-01 5.31850833e-01] [9.63852467e-01 2.03001482e-01 3.18508328e-02] [2.03001482e-01 5.36147533e-01 2.81850833e-01] [2.96998518e-01 9.63852467e-01 7.81850833e-01] [9.63852467e-01 7.03001482e-01 2.18149167e-01] [5.36147533e-01 7.96998518e-01 7.18149167e-01] [2.96998518e-01 4.63852467e-01 4.68149167e-01] [2.03001482e-01 3.61475333e-02 9.68149167e-01] [3.61475333e-02 7.96998518e-01 3.18508328e-02] [4.63852467e-01 7.03001482e-01 5.31850833e-01] [7.03001482e-01 3.61475333e-02 7.81850833e-01] [7.96998518e-01 4.63852467e-01 2.81850833e-01] [3.85002655e-01 1.42717858e-01 9.26979097e-01] [1.14997345e-01 3.57282142e-01 4.26979097e-01] [8.57282142e-01 8.85002655e-01 1.76979097e-01] [6.42717858e-01 6.14997345e-01 6.76979097e-01] [6.14997345e-01 3.57282142e-01 3.23020903e-01] [8.85002655e-01 1.42717858e-01 8.23020903e-01] [1.42717858e-01 6.14997345e-01 7.30209027e-02] [3.57282142e-01 8.85002655e-01 5.73020903e-01] [8.85002655e-01 6.42717858e-01 4.26979097e-01] [6.14997345e-01 8.57282142e-01 9.26979097e-01] [3.57282142e-01 3.85002655e-01 6.76979097e-01] [1.42717858e-01 1.14997345e-01 1.76979097e-01] [1.14997345e-01 8.57282142e-01 8.23020903e-01] [3.85002655e-01 6.42717858e-01 3.23020903e-01] [6.42717858e-01 1.14997345e-01 5.73020903e-01] [8.57282142e-01 3.85002655e-01 7.30209027e-02] [2.35548772e-01 5.16805543e-02 5.76857927e-01] [2.64451228e-01 4.48319446e-01 7.68579268e-02] [9.48319446e-01 7.35548772e-01 8.26857927e-01] [5.51680554e-01 7.64451228e-01 3.26857927e-01] [7.64451228e-01 4.48319446e-01 6.73142073e-01] [7.35548772e-01 5.16805543e-02 1.73142073e-01] [5.16805543e-02 7.64451228e-01 4.23142073e-01] [4.48319446e-01 7.35548772e-01 9.23142073e-01] [7.35548772e-01 5.51680554e-01 7.68579268e-02] [7.64451228e-01 9.48319446e-01 5.76857927e-01] [4.48319446e-01 2.35548772e-01 3.26857927e-01] [5.16805543e-02 2.64451228e-01 8.26857927e-01] [2.64451228e-01 9.48319446e-01 1.73142073e-01] [2.35548772e-01 5.51680554e-01 6.73142073e-01] [5.51680554e-01 2.64451228e-01 9.23142073e-01] [9.48319446e-01 2.35548772e-01 4.23142073e-01]] cellpar = Cell([[12.889126994431415, -5.366339273315529e-19, -9.173654725931175e-36], [5.366339273315593e-19, 12.889126994431455, -1.8697430195684343e-18], [6.793286546480308e-36, -1.4470950854146132e-18, 11.302630295259785]]) forces = [[ 1.58870756e-31 -3.17741512e-31 4.60927241e-50] [ 2.38306134e-31 2.08517867e-31 -3.02483502e-50] [ 1.65363096e-51 3.97176890e-32 -2.17680741e-33] [ 7.94353780e-32 -2.74986117e-51 -4.35361483e-33] [ 1.48775166e-09 7.93716932e-09 -1.13594105e-10] [-1.48775166e-09 -7.93716932e-09 -1.13594105e-10] [-7.93716932e-09 1.48775166e-09 -1.13594105e-10] [ 7.93716932e-09 -1.48775166e-09 -1.13594105e-10] [-1.48775166e-09 -7.93716932e-09 1.13594105e-10] [ 1.48775166e-09 7.93716932e-09 1.13594105e-10] [ 7.93716932e-09 -1.48775166e-09 1.13594105e-10] [-7.93716932e-09 1.48775166e-09 1.13594105e-10] [ 1.48775166e-09 7.93716932e-09 -1.13594105e-10] [-1.48775166e-09 -7.93716932e-09 -1.13594105e-10] [-7.93716932e-09 1.48775166e-09 -1.13594105e-10] [ 7.93716932e-09 -1.48775166e-09 -1.13594105e-10] [-1.48775166e-09 -7.93716932e-09 1.13594105e-10] [ 1.48775166e-09 7.93716932e-09 1.13594105e-10] [ 7.93716932e-09 -1.48775166e-09 1.13594105e-10] [-7.93716932e-09 1.48775166e-09 1.13594105e-10] [-5.77466175e-09 3.20206406e-09 1.37687853e-09] [ 5.77466175e-09 -3.20206406e-09 1.37687853e-09] [-3.20206406e-09 -5.77466175e-09 1.37687853e-09] [ 3.20206406e-09 5.77466175e-09 1.37687853e-09] [ 5.77466175e-09 -3.20206406e-09 -1.37687853e-09] [-5.77466175e-09 3.20206406e-09 -1.37687853e-09] [ 3.20206406e-09 5.77466175e-09 -1.37687853e-09] [-3.20206406e-09 -5.77466175e-09 -1.37687853e-09] [-5.77466175e-09 3.20206406e-09 1.37687853e-09] [ 5.77466175e-09 -3.20206406e-09 1.37687853e-09] [-3.20206406e-09 -5.77466175e-09 1.37687853e-09] [ 3.20206406e-09 5.77466175e-09 1.37687853e-09] [ 5.77466175e-09 -3.20206406e-09 -1.37687853e-09] [-5.77466175e-09 3.20206406e-09 -1.37687853e-09] [ 3.20206406e-09 5.77466175e-09 -1.37687853e-09] [-3.20206406e-09 -5.77466175e-09 -1.37687853e-09] [-3.88404537e-09 -8.64518670e-09 -8.51548674e-10] [ 3.88404537e-09 8.64518670e-09 -8.51548674e-10] [ 8.64518670e-09 -3.88404537e-09 -8.51548674e-10] [-8.64518670e-09 3.88404537e-09 -8.51548674e-10] [ 3.88404537e-09 8.64518670e-09 8.51548674e-10] [-3.88404537e-09 -8.64518670e-09 8.51548674e-10] [-8.64518670e-09 3.88404537e-09 8.51548674e-10] [ 8.64518670e-09 -3.88404537e-09 8.51548674e-10] [-3.88404537e-09 -8.64518670e-09 -8.51548674e-10] [ 3.88404537e-09 8.64518670e-09 -8.51548674e-10] [ 8.64518670e-09 -3.88404537e-09 -8.51548674e-10] [-8.64518670e-09 3.88404537e-09 -8.51548674e-10] [ 3.88404537e-09 8.64518670e-09 8.51548674e-10] [-3.88404537e-09 -8.64518670e-09 8.51548674e-10] [-8.64518670e-09 3.88404537e-09 8.51548674e-10] [ 8.64518670e-09 -3.88404537e-09 8.51548674e-10] [-5.44006837e-09 -2.30510591e-09 4.65575733e-10] [ 5.44006837e-09 2.30510591e-09 4.65575733e-10] [ 2.30510591e-09 -5.44006837e-09 4.65575733e-10] [-2.30510591e-09 5.44006837e-09 4.65575733e-10] [ 5.44006837e-09 2.30510591e-09 -4.65575733e-10] [-5.44006837e-09 -2.30510591e-09 -4.65575733e-10] [-2.30510591e-09 5.44006837e-09 -4.65575733e-10] [ 2.30510591e-09 -5.44006837e-09 -4.65575733e-10] [-5.44006837e-09 -2.30510591e-09 4.65575733e-10] [ 5.44006837e-09 2.30510591e-09 4.65575733e-10] [ 2.30510591e-09 -5.44006837e-09 4.65575733e-10] [-2.30510591e-09 5.44006837e-09 4.65575733e-10] [ 5.44006837e-09 2.30510591e-09 -4.65575733e-10] [-5.44006837e-09 -2.30510591e-09 -4.65575733e-10] [-2.30510591e-09 5.44006837e-09 -4.65575733e-10] [ 2.30510591e-09 -5.44006837e-09 -4.65575733e-10] [ 2.57552398e-09 -6.59937857e-09 -4.82590706e-09] [-2.57552398e-09 6.59937857e-09 -4.82590706e-09] [ 6.59937857e-09 2.57552398e-09 -4.82590706e-09] [-6.59937857e-09 -2.57552398e-09 -4.82590706e-09] [-2.57552398e-09 6.59937857e-09 4.82590706e-09] [ 2.57552398e-09 -6.59937857e-09 4.82590706e-09] [-6.59937857e-09 -2.57552398e-09 4.82590706e-09] [ 6.59937857e-09 2.57552398e-09 4.82590706e-09] [ 2.57552398e-09 -6.59937857e-09 -4.82590706e-09] [-2.57552398e-09 6.59937857e-09 -4.82590706e-09] [ 6.59937857e-09 2.57552398e-09 -4.82590706e-09] [-6.59937857e-09 -2.57552398e-09 -4.82590706e-09] [-2.57552398e-09 6.59937857e-09 4.82590706e-09] [ 2.57552398e-09 -6.59937857e-09 4.82590706e-09] [-6.59937857e-09 -2.57552398e-09 4.82590706e-09] [ 6.59937857e-09 2.57552398e-09 4.82590706e-09] [-1.80111653e-09 1.02176402e-09 -4.46905223e-10] [ 1.80111653e-09 -1.02176402e-09 -4.46905223e-10] [-1.02176402e-09 -1.80111653e-09 -4.46905223e-10] [ 1.02176402e-09 1.80111653e-09 -4.46905223e-10] [ 1.80111653e-09 -1.02176402e-09 4.46905223e-10] [-1.80111653e-09 1.02176402e-09 4.46905223e-10] [ 1.02176402e-09 1.80111653e-09 4.46905223e-10] [-1.02176402e-09 -1.80111653e-09 4.46905223e-10] [-1.80111653e-09 1.02176402e-09 -4.46905223e-10] [ 1.80111653e-09 -1.02176402e-09 -4.46905223e-10] [-1.02176402e-09 -1.80111653e-09 -4.46905223e-10] [ 1.02176402e-09 1.80111653e-09 -4.46905223e-10] [ 1.80111653e-09 -1.02176402e-09 4.46905223e-10] [-1.80111653e-09 1.02176402e-09 4.46905223e-10] [ 1.02176402e-09 1.80111653e-09 4.46905223e-10] [-1.02176402e-09 -1.80111653e-09 4.46905223e-10] [-2.01500587e-09 1.19630775e-09 -2.29687751e-09] [ 2.01500587e-09 -1.19630775e-09 -2.29687751e-09] [-1.19630775e-09 -2.01500587e-09 -2.29687751e-09] [ 1.19630775e-09 2.01500587e-09 -2.29687751e-09] [ 2.01500587e-09 -1.19630775e-09 2.29687751e-09] [-2.01500587e-09 1.19630775e-09 2.29687751e-09] [ 1.19630775e-09 2.01500587e-09 2.29687751e-09] [-1.19630775e-09 -2.01500587e-09 2.29687751e-09] [-2.01500587e-09 1.19630775e-09 -2.29687751e-09] [ 2.01500587e-09 -1.19630775e-09 -2.29687751e-09] [-1.19630775e-09 -2.01500587e-09 -2.29687751e-09] [ 1.19630775e-09 2.01500587e-09 -2.29687751e-09] [ 2.01500587e-09 -1.19630775e-09 2.29687751e-09] [-2.01500587e-09 1.19630775e-09 2.29687751e-09] [ 1.19630775e-09 2.01500587e-09 2.29687751e-09] [-1.19630775e-09 -2.01500587e-09 2.29687751e-09]] stress = [-2.24251042e-11 -2.24251042e-11 1.11813504e-10 6.25848993e-30 6.51564147e-47 1.71347181e-47] energy per atom = -3.9378983835655808 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0