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: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== 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 15:13:59 -1310.584368 1.648987 BFGS: 1 15:14:00 -1313.943690 1.150983 BFGS: 2 15:14:00 -1317.761929 1.495582 BFGS: 3 15:14:01 -1320.934909 1.631989 BFGS: 4 15:14:01 -1323.292561 1.411569 BFGS: 5 15:14:02 -1325.283162 1.111061 BFGS: 6 15:14:03 -1326.384442 0.569408 BFGS: 7 15:14:03 -1326.849330 0.359238 BFGS: 8 15:14:04 -1326.980230 0.260373 BFGS: 9 15:14:05 -1327.067331 0.257917 BFGS: 10 15:14:06 -1327.135531 0.192070 BFGS: 11 15:14:06 -1327.176992 0.160106 BFGS: 12 15:14:07 -1327.194636 0.078637 BFGS: 13 15:14:08 -1327.201903 0.065763 BFGS: 14 15:14:08 -1327.207371 0.062097 BFGS: 15 15:14:08 -1327.212747 0.069410 BFGS: 16 15:14:09 -1327.218805 0.061867 BFGS: 17 15:14:09 -1327.226811 0.087272 BFGS: 18 15:14:09 -1327.238831 0.117240 BFGS: 19 15:14:10 -1327.256205 0.129588 BFGS: 20 15:14:10 -1327.275866 0.115460 BFGS: 21 15:14:11 -1327.293836 0.085746 BFGS: 22 15:14:11 -1327.310514 0.074177 BFGS: 23 15:14:11 -1327.319871 0.054425 BFGS: 24 15:14:12 -1327.325947 0.058421 BFGS: 25 15:14:12 -1327.329391 0.049939 BFGS: 26 15:14:13 -1327.331909 0.053461 BFGS: 27 15:14:13 -1327.333148 0.052407 BFGS: 28 15:14:13 -1327.333729 0.054496 BFGS: 29 15:14:14 -1327.334090 0.054680 BFGS: 30 15:14:14 -1327.334585 0.055169 BFGS: 31 15:14:14 -1327.335359 0.055087 BFGS: 32 15:14:15 -1327.336804 0.054048 BFGS: 33 15:14:15 -1327.339662 0.051210 BFGS: 34 15:14:15 -1327.343831 0.051566 BFGS: 35 15:14:16 -1327.348377 0.057208 BFGS: 36 15:14:16 -1327.353248 0.059593 BFGS: 37 15:14:17 -1327.358309 0.062635 BFGS: 38 15:14:17 -1327.363442 0.063895 BFGS: 39 15:14:18 -1327.368544 0.063666 BFGS: 40 15:14:18 -1327.373524 0.062243 BFGS: 41 15:14:19 -1327.378304 0.059853 BFGS: 42 15:14:19 -1327.382820 0.056674 BFGS: 43 15:14:19 -1327.387017 0.052847 BFGS: 44 15:14:20 -1327.390850 0.048481 BFGS: 45 15:14:20 -1327.394286 0.043660 BFGS: 46 15:14:21 -1327.397295 0.040925 BFGS: 47 15:14:21 -1327.399858 0.041727 BFGS: 48 15:14:21 -1327.401958 0.042603 BFGS: 49 15:14:22 -1327.403585 0.043551 BFGS: 50 15:14:22 -1327.404738 0.044566 BFGS: 51 15:14:22 -1327.405423 0.045674 BFGS: 52 15:14:23 -1327.405676 0.046582 BFGS: 53 15:14:23 -1327.405820 0.047005 BFGS: 54 15:14:23 -1327.406312 0.048086 BFGS: 55 15:14:24 -1327.406704 0.048364 BFGS: 56 15:14:24 -1327.407076 0.047784 BFGS: 57 15:14:24 -1327.407425 0.046590 BFGS: 58 15:14:25 -1327.408049 0.044324 BFGS: 59 15:14:25 -1327.409326 0.040376 BFGS: 60 15:14:25 -1327.410884 0.037073 BFGS: 61 15:14:26 -1327.412432 0.036930 BFGS: 62 15:14:26 -1327.414058 0.041059 BFGS: 63 15:14:27 -1327.415769 0.044319 BFGS: 64 15:14:27 -1327.417557 0.046991 BFGS: 65 15:14:28 -1327.419411 0.049232 BFGS: 66 15:14:28 -1327.421323 0.051140 BFGS: 67 15:14:29 -1327.423284 0.052781 BFGS: 68 15:14:29 -1327.425287 0.054202 BFGS: 69 15:14:30 -1327.427326 0.055436 BFGS: 70 15:14:30 -1327.429397 0.056510 BFGS: 71 15:14:30 -1327.431494 0.057444 BFGS: 72 15:14:31 -1327.433616 0.058255 BFGS: 73 15:14:31 -1327.435757 0.058956 BFGS: 74 15:14:32 -1327.437916 0.059559 BFGS: 75 15:14:32 -1327.440089 0.060074 BFGS: 76 15:14:33 -1327.442275 0.060509 BFGS: 77 15:14:33 -1327.444471 0.060871 BFGS: 78 15:14:34 -1327.446676 0.061167 BFGS: 79 15:14:34 -1327.448887 0.061402 BFGS: 80 15:14:35 -1327.451103 0.061581 BFGS: 81 15:14:35 -1327.453322 0.061710 BFGS: 82 15:14:36 -1327.455543 0.061792 BFGS: 83 15:14:36 -1327.457764 0.061831 BFGS: 84 15:14:36 -1327.459985 0.061830 BFGS: 85 15:14:37 -1327.462204 0.061793 BFGS: 86 15:14:37 -1327.464419 0.061721 BFGS: 87 15:14:38 -1327.466631 0.061619 BFGS: 88 15:14:38 -1327.468838 0.061488 BFGS: 89 15:14:38 -1327.471038 0.061330 BFGS: 90 15:14:39 -1327.473232 0.061148 BFGS: 91 15:14:39 -1327.475418 0.060942 BFGS: 92 15:14:40 -1327.477596 0.060716 BFGS: 93 15:14:40 -1327.479765 0.060470 BFGS: 94 15:14:41 -1327.481924 0.060206 BFGS: 95 15:14:41 -1327.484074 0.059925 BFGS: 96 15:14:42 -1327.486212 0.059628 BFGS: 97 15:14:42 -1327.488339 0.059317 BFGS: 98 15:14:43 -1327.490454 0.058992 BFGS: 99 15:14:43 -1327.492557 0.058654 BFGS: 100 15:14:44 -1327.494648 0.058305 BFGS: 101 15:14:45 -1327.496721 0.057939 BFGS: 102 15:14:45 -1327.498773 0.057566 BFGS: 103 15:14:46 -1327.500810 0.057191 BFGS: 104 15:14:46 -1327.502831 0.056815 BFGS: 105 15:14:47 -1327.504839 0.056440 BFGS: 106 15:14:47 -1327.506833 0.056064 BFGS: 107 15:14:48 -1327.508814 0.055689 BFGS: 108 15:14:48 -1327.510781 0.055314 BFGS: 109 15:14:49 -1327.512736 0.054939 BFGS: 110 15:14:49 -1327.514677 0.054564 BFGS: 111 15:14:50 -1327.516605 0.054188 BFGS: 112 15:14:51 -1327.518518 0.053798 BFGS: 113 15:14:51 -1327.520415 0.053400 BFGS: 114 15:14:52 -1327.522297 0.053004 BFGS: 115 15:14:52 -1327.524165 0.052609 BFGS: 116 15:14:53 -1327.526018 0.052216 BFGS: 117 15:14:53 -1327.527858 0.051824 BFGS: 118 15:14:54 -1327.529684 0.051434 BFGS: 119 15:14:54 -1327.531496 0.051045 BFGS: 120 15:14:55 -1327.533295 0.050657 BFGS: 121 15:14:56 -1327.535079 0.050268 BFGS: 122 15:14:56 -1327.536850 0.049880 BFGS: 123 15:14:57 -1327.538607 0.049491 BFGS: 124 15:14:58 -1327.540351 0.049101 BFGS: 125 15:14:58 -1327.542080 0.048710 BFGS: 126 15:14:59 -1327.543795 0.048318 BFGS: 127 15:14:59 -1327.545496 0.047924 BFGS: 128 15:15:00 -1327.547183 0.047528 BFGS: 129 15:15:00 -1327.548855 0.047130 BFGS: 130 15:15:01 -1327.550513 0.046730 BFGS: 131 15:15:01 -1327.552157 0.046327 BFGS: 132 15:15:02 -1327.553786 0.045922 BFGS: 133 15:15:02 -1327.555400 0.045514 BFGS: 134 15:15:03 -1327.556999 0.045103 BFGS: 135 15:15:03 -1327.558583 0.044689 BFGS: 136 15:15:04 -1327.560152 0.044272 BFGS: 137 15:15:04 -1327.561705 0.043852 BFGS: 138 15:15:05 -1327.563244 0.043429 BFGS: 139 15:15:05 -1327.564766 0.043002 BFGS: 140 15:15:05 -1327.566273 0.042573 BFGS: 141 15:15:06 -1327.567764 0.042139 BFGS: 142 15:15:06 -1327.569239 0.041703 BFGS: 143 15:15:07 -1327.570698 0.041262 BFGS: 144 15:15:07 -1327.572141 0.040818 BFGS: 145 15:15:08 -1327.573567 0.040371 BFGS: 146 15:15:08 -1327.574977 0.039920 BFGS: 147 15:15:08 -1327.576370 0.039465 BFGS: 148 15:15:09 -1327.577746 0.039007 BFGS: 149 15:15:09 -1327.579105 0.038544 BFGS: 150 15:15:10 -1327.580448 0.038079 BFGS: 151 15:15:11 -1327.581772 0.037609 BFGS: 152 15:15:11 -1327.583080 0.037135 BFGS: 153 15:15:12 -1327.584370 0.036658 BFGS: 154 15:15:12 -1327.585642 0.036177 BFGS: 155 15:15:13 -1327.586896 0.035692 BFGS: 156 15:15:13 -1327.588133 0.035204 BFGS: 157 15:15:14 -1327.589351 0.034712 BFGS: 158 15:15:14 -1327.590551 0.034215 BFGS: 159 15:15:15 -1327.591733 0.033716 BFGS: 160 15:15:15 -1327.592896 0.033212 BFGS: 161 15:15:16 -1327.594040 0.032704 BFGS: 162 15:15:16 -1327.595166 0.032193 BFGS: 163 15:15:17 -1327.596273 0.031678 BFGS: 164 15:15:17 -1327.597361 0.031159 BFGS: 165 15:15:18 -1327.598429 0.030636 BFGS: 166 15:15:18 -1327.599478 0.030109 BFGS: 167 15:15:19 -1327.600508 0.029578 BFGS: 168 15:15:19 -1327.601518 0.029044 BFGS: 169 15:15:20 -1327.602509 0.028506 BFGS: 170 15:15:20 -1327.603479 0.027964 BFGS: 171 15:15:21 -1327.604430 0.027418 BFGS: 172 15:15:21 -1327.605360 0.026868 BFGS: 173 15:15:22 -1327.606270 0.026314 BFGS: 174 15:15:22 -1327.607160 0.025756 BFGS: 175 15:15:23 -1327.608029 0.025195 BFGS: 176 15:15:24 -1327.608878 0.024629 BFGS: 177 15:15:24 -1327.609706 0.024060 BFGS: 178 15:15:25 -1327.610513 0.023483 BFGS: 179 15:15:25 -1327.611299 0.022905 BFGS: 180 15:15:26 -1327.612063 0.022322 BFGS: 181 15:15:26 -1327.612807 0.021735 BFGS: 182 15:15:27 -1327.613529 0.021144 BFGS: 183 15:15:27 -1327.614229 0.020545 BFGS: 184 15:15:28 -1327.614908 0.019939 BFGS: 185 15:15:28 -1327.615566 0.019335 BFGS: 186 15:15:29 -1327.616202 0.018729 BFGS: 187 15:15:29 -1327.616816 0.018123 BFGS: 188 15:15:30 -1327.617410 0.017516 BFGS: 189 15:15:30 -1327.617982 0.016908 BFGS: 190 15:15:31 -1327.618532 0.016298 BFGS: 191 15:15:32 -1327.619061 0.015687 BFGS: 192 15:15:32 -1327.619568 0.015074 BFGS: 193 15:15:33 -1327.620054 0.014458 BFGS: 194 15:15:33 -1327.620518 0.013839 BFGS: 195 15:15:34 -1327.620959 0.013217 BFGS: 196 15:15:34 -1327.621379 0.012592 BFGS: 197 15:15:35 -1327.621776 0.011963 BFGS: 198 15:15:36 -1327.622152 0.011330 BFGS: 199 15:15:36 -1327.622504 0.010692 BFGS: 200 15:15:37 -1327.622835 0.010049 BFGS: 201 15:15:37 -1327.623145 0.009403 BFGS: 202 15:15:38 -1327.623433 0.008766 BFGS: 203 15:15:38 -1327.623700 0.008125 BFGS: 204 15:15:39 -1327.623945 0.007489 BFGS: 205 15:15:39 -1327.624170 0.006850 BFGS: 206 15:15:40 -1327.624374 0.006213 BFGS: 207 15:15:40 -1327.624556 0.005574 BFGS: 208 15:15:41 -1327.624717 0.004934 BFGS: 209 15:15:41 -1327.624857 0.004291 BFGS: 210 15:15:42 -1327.624975 0.003643 BFGS: 211 15:15:42 -1327.625071 0.002989 BFGS: 212 15:15:42 -1327.625146 0.002327 BFGS: 213 15:15:43 -1327.625201 0.001639 BFGS: 214 15:15:43 -1327.625237 0.000971 BFGS: 215 15:15:44 -1327.625252 0.000264 BFGS: 216 15:15:45 -1327.625252 0.000103 BFGS: 217 15:15:45 -1327.625252 0.000070 BFGS: 218 15:15:46 -1327.625252 0.000040 BFGS: 219 15:15:46 -1327.625252 0.000026 BFGS: 220 15:15:46 -1327.625252 0.000011 BFGS: 221 15:15:47 -1327.625252 0.000004 BFGS: 222 15:15:47 -1327.625252 0.000001 BFGS: 223 15:15:48 -1327.625252 0.000000 BFGS: 224 15:15:48 -1327.625252 0.000000 BFGS: 225 15:15:48 -1327.625252 0.000000 BFGS: 226 15:15:49 -1327.625252 0.000000 BFGS: 227 15:15:49 -1327.625252 0.000000 Minimization converged after 227 steps. Maximum force component: 1.1857191221383065e-09 eV/Angstrom Maximum stress component: 3.323150348147133e-11 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 = [[0.11062916 0.88937084 0.14566157] [0.11062916 0.22125832 0.14566157] [0.77874168 0.88937084 0.14566157] [0.88937084 0.11062916 0.85433843] [0.22125832 0.11062916 0.85433843] [0.88937084 0.77874168 0.85433843] [0.77729583 0.22270417 0.47899491] [0.77729583 0.55459165 0.47899491] [0.44540835 0.22270417 0.47899491] [0.55603751 0.44396249 0.18767176] [0.88792499 0.44396249 0.18767176] [0.55603751 0.11207501 0.18767176] [0.44396249 0.55603751 0.81232824] [0.44396249 0.88792499 0.81232824] [0.11207501 0.55603751 0.81232824] [0.22270417 0.77729583 0.52100509] [0.55459165 0.77729583 0.52100509] [0.22270417 0.44540835 0.52100509] [0.1507294 0.8492706 0.09913202] [0.1507294 0.30145881 0.09913202] [0.69854119 0.8492706 0.09913202] [0.8492706 0.1507294 0.90086798] [0.30145881 0.1507294 0.90086798] [0.8492706 0.69854119 0.90086798] [0.81739607 0.18260393 0.43246535] [0.81739607 0.63479214 0.43246535] [0.36520786 0.18260393 0.43246535] [0.51593726 0.48406274 0.23420132] [0.96812547 0.48406274 0.23420132] [0.51593726 0.03187453 0.23420132] [0.48406274 0.51593726 0.76579868] [0.48406274 0.96812547 0.76579868] [0.03187453 0.51593726 0.76579868] [0.18260393 0.81739607 0.56753465] [0.63479214 0.81739607 0.56753465] [0.18260393 0.36520786 0.56753465] [0.6990037 0.13018975 0.15408643] [0.86981025 0.56881395 0.15408643] [0.43118605 0.3009963 0.15408643] [0.13018975 0.6990037 0.84591357] [0.56881395 0.86981025 0.84591357] [0.3009963 0.43118605 0.84591357] [0.36567037 0.46352308 0.48741977] [0.53647692 0.90214729 0.48741977] [0.09785271 0.63432963 0.48741977] [0.79685641 0.03233703 0.1792469 ] [0.23548062 0.20314359 0.1792469 ] [0.96766297 0.76451938 0.1792469 ] [0.03233703 0.79685641 0.8207531 ] [0.20314359 0.23548062 0.8207531 ] [0.76451938 0.96766297 0.8207531 ] [0.46352308 0.36567037 0.51258023] [0.90214729 0.53647692 0.51258023] [0.63432963 0.09785271 0.51258023] [0.3009963 0.86981025 0.84591357] [0.13018975 0.43118605 0.84591357] [0.56881395 0.6990037 0.84591357] [0.86981025 0.3009963 0.15408643] [0.43118605 0.13018975 0.15408643] [0.6990037 0.56881395 0.15408643] [0.96766297 0.20314359 0.1792469 ] [0.79685641 0.76451938 0.1792469 ] [0.23548062 0.03233703 0.1792469 ] [0.53647692 0.63432963 0.48741977] [0.09785271 0.46352308 0.48741977] [0.36567037 0.90214729 0.48741977] [0.63432963 0.53647692 0.51258023] [0.46352308 0.09785271 0.51258023] [0.90214729 0.36567037 0.51258023] [0.20314359 0.96766297 0.8207531 ] [0.76451938 0.79685641 0.8207531 ] [0.03233703 0.23548062 0.8207531 ] [0.60322533 0.05117681 0.10664003] [0.94882319 0.55204851 0.10664003] [0.44795149 0.39677467 0.10664003] [0.05117681 0.60322533 0.89335997] [0.55204851 0.94882319 0.89335997] [0.39677467 0.44795149 0.89335997] [0.26989199 0.38451015 0.43997336] [0.61548985 0.88538184 0.43997336] [0.11461816 0.73010801 0.43997336] [0.71784348 0.93655866 0.22669331] [0.21871518 0.28215652 0.22669331] [0.06344134 0.78128482 0.22669331] [0.93655866 0.71784348 0.77330669] [0.28215652 0.21871518 0.77330669] [0.78128482 0.06344134 0.77330669] [0.38451015 0.26989199 0.56002664] [0.88538184 0.61548985 0.56002664] [0.73010801 0.11461816 0.56002664] [0.39677467 0.94882319 0.89335997] [0.05117681 0.44795149 0.89335997] [0.55204851 0.60322533 0.89335997] [0.94882319 0.39677467 0.10664003] [0.44795149 0.05117681 0.10664003] [0.60322533 0.55204851 0.10664003] [0.06344134 0.28215652 0.22669331] [0.71784348 0.78128482 0.22669331] [0.21871518 0.93655866 0.22669331] [0.61548985 0.73010801 0.43997336] [0.11461816 0.38451015 0.43997336] [0.26989199 0.88538184 0.43997336] [0.73010801 0.61548985 0.56002664] [0.38451015 0.11461816 0.56002664] [0.88538184 0.26989199 0.56002664] [0.28215652 0.06344134 0.77330669] [0.78128482 0.71784348 0.77330669] [0.93655866 0.21871518 0.77330669] [0.61629212 0.68466476 0.08172652] [0.31533524 0.93162736 0.08172652] [0.06837264 0.38370788 0.08172652] [0.68466476 0.61629212 0.91827348] [0.93162736 0.31533524 0.91827348] [0.38370788 0.06837264 0.91827348] [0.28295878 0.01799809 0.41505986] [0.98200191 0.26496069 0.41505986] [0.73503931 0.71704122 0.41505986] [0.35133142 0.94962545 0.25160681] [0.59829403 0.64866858 0.25160681] [0.05037455 0.40170597 0.25160681] [0.94962545 0.35133142 0.74839319] [0.64866858 0.59829403 0.74839319] [0.40170597 0.05037455 0.74839319] [0.01799809 0.28295878 0.58494014] [0.26496069 0.98200191 0.58494014] [0.71704122 0.73503931 0.58494014] [0.38370788 0.31533524 0.91827348] [0.68466476 0.06837264 0.91827348] [0.93162736 0.61629212 0.91827348] [0.31533524 0.38370788 0.08172652] [0.06837264 0.68466476 0.08172652] [0.61629212 0.93162736 0.08172652] [0.05037455 0.64866858 0.25160681] [0.35133142 0.40170597 0.25160681] [0.59829403 0.94962545 0.25160681] [0.98200191 0.71704122 0.41505986] [0.73503931 0.01799809 0.41505986] [0.28295878 0.26496069 0.41505986] [0.71704122 0.98200191 0.58494014] [0.01799809 0.73503931 0.58494014] [0.26496069 0.28295878 0.58494014] [0.64866858 0.05037455 0.74839319] [0.40170597 0.35133142 0.74839319] [0.94962545 0.59829403 0.74839319] [0.47939934 0.81735462 0.05075175] [0.18264538 0.66204473 0.05075175] [0.33795527 0.52060066 0.05075175] [0.81735462 0.47939934 0.94924825] [0.66204473 0.18264538 0.94924825] [0.52060066 0.33795527 0.94924825] [0.14606601 0.15068795 0.38408508] [0.84931205 0.99537806 0.38408508] [0.00462194 0.85393399 0.38408508] [0.48402129 0.81273268 0.28258159] [0.32871139 0.51597871 0.28258159] [0.18726732 0.67128861 0.28258159] [0.81273268 0.48402129 0.71741841] [0.51597871 0.32871139 0.71741841] [0.67128861 0.18726732 0.71741841] [0.15068795 0.14606601 0.61591492] [0.99537806 0.84931205 0.61591492] [0.85393399 0.00462194 0.61591492] [0.52060066 0.18264538 0.94924825] [0.81735462 0.33795527 0.94924825] [0.66204473 0.47939934 0.94924825] [0.18264538 0.52060066 0.05075175] [0.33795527 0.81735462 0.05075175] [0.47939934 0.66204473 0.05075175] [0.18726732 0.51597871 0.28258159] [0.48402129 0.67128861 0.28258159] [0.32871139 0.81273268 0.28258159] [0.84931205 0.85393399 0.38408508] [0.00462194 0.15068795 0.38408508] [0.14606601 0.99537806 0.38408508] [0.85393399 0.84931205 0.61591492] [0.15068795 0.00462194 0.61591492] [0.99537806 0.14606601 0.61591492] [0.51597871 0.18726732 0.71741841] [0.67128861 0.48402129 0.71741841] [0.81273268 0.32871139 0.71741841]] cellpar = Cell([[9.189186994330479, 4.997637432745466e-18, -1.9791238765468273e-35], [-4.594593497165239, 7.958069377215766, -3.9604152675852246e-35], [-5.788506323707502e-35, -1.6238866857170523e-34, 24.94046441821085]]) forces = [[ 1.00367925e-09 -5.79474483e-10 -1.18571912e-09] [ 1.88249939e-25 1.15894897e-09 -1.18571912e-09] [-1.00367925e-09 -5.79474483e-10 -1.18571912e-09] [-1.00367925e-09 5.79474483e-10 1.18571912e-09] [ 1.00367925e-09 5.79474483e-10 1.18571912e-09] [-1.88249939e-25 -1.15894897e-09 1.18571912e-09] [ 1.00367925e-09 -5.79474483e-10 -1.18571912e-09] [ 1.00222244e-25 1.15894897e-09 -1.18571912e-09] [-1.00367925e-09 -5.79474483e-10 -1.18571912e-09] [-1.00367925e-09 5.79474483e-10 1.18571912e-09] [ 1.00367925e-09 5.79474483e-10 1.18571912e-09] [ 3.39150960e-26 -1.15894897e-09 1.18571912e-09] [ 1.00367925e-09 -5.79474483e-10 -1.18571912e-09] [ 1.88249939e-25 1.15894897e-09 -1.18571912e-09] [-1.00367925e-09 -5.79474483e-10 -1.18571912e-09] [-1.00367925e-09 5.79474483e-10 1.18571912e-09] [ 1.00367925e-09 5.79474483e-10 1.18571912e-09] [-3.07017397e-25 -1.15894897e-09 1.18571912e-09] [-2.63202092e-10 1.51959798e-10 5.74246458e-10] [-3.76709408e-26 -3.03919597e-10 5.74246458e-10] [ 2.63202092e-10 1.51959798e-10 5.74246458e-10] [ 2.63202092e-10 -1.51959798e-10 -5.74246458e-10] [-2.63202092e-10 -1.51959798e-10 -5.74246458e-10] [ 4.15134112e-26 3.03919597e-10 -5.74246458e-10] [-2.63202092e-10 1.51959798e-10 5.74246458e-10] [-1.18215467e-26 -3.03919597e-10 5.74246458e-10] [ 2.63202092e-10 1.51959798e-10 5.74246458e-10] [ 2.63202092e-10 -1.51959798e-10 -5.74246458e-10] [-2.63202092e-10 -1.51959798e-10 -5.74246458e-10] [ 3.38284704e-26 3.03919597e-10 -5.74246458e-10] [-2.63202092e-10 1.51959798e-10 5.74246458e-10] [-1.18215467e-26 -3.03919597e-10 5.74246458e-10] [ 2.63202092e-10 1.51959798e-10 5.74246458e-10] [ 2.63202092e-10 -1.51959798e-10 -5.74246458e-10] [-2.63202092e-10 -1.51959798e-10 -5.74246458e-10] [ 7.97907627e-27 3.03919597e-10 -5.74246458e-10] [ 2.60797850e-10 3.61951381e-11 -7.40967369e-11] [-1.61744834e-10 2.07759994e-10 -7.40967369e-11] [-9.90530157e-11 -2.43955132e-10 -7.40967369e-11] [-9.90530157e-11 2.43955132e-10 7.40967369e-11] [ 2.60797850e-10 -3.61951381e-11 7.40967369e-11] [-1.61744834e-10 -2.07759994e-10 7.40967369e-11] [ 2.60797850e-10 3.61951381e-11 -7.40967369e-11] [-1.61744834e-10 2.07759994e-10 -7.40967369e-11] [-9.90530157e-11 -2.43955132e-10 -7.40967369e-11] [-9.90530157e-11 2.43955132e-10 7.40967369e-11] [ 2.60797850e-10 -3.61951381e-11 7.40967369e-11] [-1.61744834e-10 -2.07759994e-10 7.40967369e-11] [ 2.60797850e-10 3.61951381e-11 -7.40967369e-11] [-1.61744834e-10 2.07759994e-10 -7.40967369e-11] [-9.90530157e-11 -2.43955132e-10 -7.40967369e-11] [-9.90530157e-11 2.43955132e-10 7.40967369e-11] [ 2.60797850e-10 -3.61951381e-11 7.40967369e-11] [-1.61744834e-10 -2.07759994e-10 7.40967369e-11] [-2.60797850e-10 -3.61951381e-11 7.40967369e-11] [ 1.61744834e-10 -2.07759994e-10 7.40967369e-11] [ 9.90530157e-11 2.43955132e-10 7.40967369e-11] [ 9.90530157e-11 -2.43955132e-10 -7.40967369e-11] [-2.60797850e-10 3.61951381e-11 -7.40967369e-11] [ 1.61744834e-10 2.07759994e-10 -7.40967369e-11] [-2.60797850e-10 -3.61951381e-11 7.40967369e-11] [ 1.61744834e-10 -2.07759994e-10 7.40967369e-11] [ 9.90530157e-11 2.43955132e-10 7.40967369e-11] [ 9.90530157e-11 -2.43955132e-10 -7.40967369e-11] [-2.60797850e-10 3.61951381e-11 -7.40967369e-11] [ 1.61744834e-10 2.07759994e-10 -7.40967369e-11] [-2.60797850e-10 -3.61951381e-11 7.40967369e-11] [ 1.61744834e-10 -2.07759994e-10 7.40967369e-11] [ 9.90530157e-11 2.43955132e-10 7.40967369e-11] [ 9.90530157e-11 -2.43955132e-10 -7.40967369e-11] [-2.60797850e-10 3.61951381e-11 -7.40967369e-11] [ 1.61744834e-10 2.07759994e-10 -7.40967369e-11] [ 7.26442202e-11 1.94965714e-10 4.73869323e-10] [-2.05167371e-10 -3.45711169e-11 4.73869323e-10] [ 1.32523151e-10 -1.60394597e-10 4.73869323e-10] [ 1.32523151e-10 1.60394597e-10 -4.73869323e-10] [ 7.26442202e-11 -1.94965714e-10 -4.73869323e-10] [-2.05167371e-10 3.45711169e-11 -4.73869323e-10] [ 7.26442202e-11 1.94965714e-10 4.73869323e-10] [-2.05167371e-10 -3.45711169e-11 4.73869323e-10] [ 1.32523151e-10 -1.60394597e-10 4.73869323e-10] [ 1.32523151e-10 1.60394597e-10 -4.73869323e-10] [ 7.26442202e-11 -1.94965714e-10 -4.73869323e-10] [-2.05167371e-10 3.45711169e-11 -4.73869323e-10] [ 7.26442202e-11 1.94965714e-10 4.73869323e-10] [-2.05167371e-10 -3.45711169e-11 4.73869323e-10] [ 1.32523151e-10 -1.60394597e-10 4.73869323e-10] [ 1.32523151e-10 1.60394597e-10 -4.73869323e-10] [ 7.26442202e-11 -1.94965714e-10 -4.73869323e-10] [-2.05167371e-10 3.45711169e-11 -4.73869323e-10] [-7.26442202e-11 -1.94965714e-10 -4.73869323e-10] [ 2.05167371e-10 3.45711169e-11 -4.73869323e-10] [-1.32523151e-10 1.60394597e-10 -4.73869323e-10] [-1.32523151e-10 -1.60394597e-10 4.73869323e-10] [-7.26442202e-11 1.94965714e-10 4.73869323e-10] [ 2.05167371e-10 -3.45711169e-11 4.73869323e-10] [-7.26442202e-11 -1.94965714e-10 -4.73869323e-10] [ 2.05167371e-10 3.45711169e-11 -4.73869323e-10] [-1.32523151e-10 1.60394597e-10 -4.73869323e-10] [-1.32523151e-10 -1.60394597e-10 4.73869323e-10] [-7.26442202e-11 1.94965714e-10 4.73869323e-10] [ 2.05167371e-10 -3.45711169e-11 4.73869323e-10] [-7.26442202e-11 -1.94965714e-10 -4.73869323e-10] [ 2.05167371e-10 3.45711169e-11 -4.73869323e-10] [-1.32523151e-10 1.60394597e-10 -4.73869323e-10] [-1.32523151e-10 -1.60394597e-10 4.73869323e-10] [-7.26442202e-11 1.94965714e-10 4.73869323e-10] [ 2.05167371e-10 -3.45711169e-11 4.73869323e-10] [-2.81892365e-10 9.12681722e-10 -2.28182384e-10] [-6.49459375e-10 -7.00466810e-10 -2.28182384e-10] [ 9.31351740e-10 -2.12214912e-10 -2.28182384e-10] [ 9.31351740e-10 2.12214912e-10 2.28182384e-10] [-2.81892365e-10 -9.12681722e-10 2.28182384e-10] [-6.49459375e-10 7.00466810e-10 2.28182384e-10] [-2.81892365e-10 9.12681722e-10 -2.28182384e-10] [-6.49459375e-10 -7.00466810e-10 -2.28182384e-10] [ 9.31351740e-10 -2.12214912e-10 -2.28182384e-10] [ 9.31351740e-10 2.12214912e-10 2.28182384e-10] [-2.81892365e-10 -9.12681722e-10 2.28182384e-10] [-6.49459375e-10 7.00466810e-10 2.28182384e-10] [-2.81892365e-10 9.12681722e-10 -2.28182384e-10] [-6.49459375e-10 -7.00466810e-10 -2.28182384e-10] [ 9.31351740e-10 -2.12214912e-10 -2.28182384e-10] [ 9.31351740e-10 2.12214912e-10 2.28182384e-10] [-2.81892365e-10 -9.12681722e-10 2.28182384e-10] [-6.49459375e-10 7.00466810e-10 2.28182384e-10] [ 2.81892365e-10 -9.12681722e-10 2.28182384e-10] [ 6.49459375e-10 7.00466810e-10 2.28182384e-10] [-9.31351740e-10 2.12214912e-10 2.28182384e-10] [-9.31351740e-10 -2.12214912e-10 -2.28182384e-10] [ 2.81892365e-10 9.12681722e-10 -2.28182384e-10] [ 6.49459375e-10 -7.00466810e-10 -2.28182384e-10] [ 2.81892365e-10 -9.12681722e-10 2.28182384e-10] [ 6.49459375e-10 7.00466810e-10 2.28182384e-10] [-9.31351740e-10 2.12214912e-10 2.28182384e-10] [-9.31351740e-10 -2.12214912e-10 -2.28182384e-10] [ 2.81892365e-10 9.12681722e-10 -2.28182384e-10] [ 6.49459375e-10 -7.00466810e-10 -2.28182384e-10] [ 2.81892365e-10 -9.12681722e-10 2.28182384e-10] [ 6.49459375e-10 7.00466810e-10 2.28182384e-10] [-9.31351740e-10 2.12214912e-10 2.28182384e-10] [-9.31351740e-10 -2.12214912e-10 -2.28182384e-10] [ 2.81892365e-10 9.12681722e-10 -2.28182384e-10] [ 6.49459375e-10 -7.00466810e-10 -2.28182384e-10] [ 2.79411880e-10 -3.89666750e-10 1.89166022e-10] [ 1.97755365e-10 4.36811161e-10 1.89166022e-10] [-4.77167245e-10 -4.71444110e-11 1.89166022e-10] [-4.77167245e-10 4.71444110e-11 -1.89166022e-10] [ 2.79411880e-10 3.89666750e-10 -1.89166022e-10] [ 1.97755365e-10 -4.36811161e-10 -1.89166022e-10] [ 2.79411880e-10 -3.89666750e-10 1.89166022e-10] [ 1.97755365e-10 4.36811161e-10 1.89166022e-10] [-4.77167245e-10 -4.71444110e-11 1.89166022e-10] [-4.77167245e-10 4.71444110e-11 -1.89166022e-10] [ 2.79411880e-10 3.89666750e-10 -1.89166022e-10] [ 1.97755365e-10 -4.36811161e-10 -1.89166022e-10] [ 2.79411880e-10 -3.89666750e-10 1.89166022e-10] [ 1.97755365e-10 4.36811161e-10 1.89166022e-10] [-4.77167245e-10 -4.71444110e-11 1.89166022e-10] [-4.77167245e-10 4.71444110e-11 -1.89166022e-10] [ 2.79411880e-10 3.89666750e-10 -1.89166022e-10] [ 1.97755365e-10 -4.36811161e-10 -1.89166022e-10] [-2.79411880e-10 3.89666750e-10 -1.89166022e-10] [-1.97755365e-10 -4.36811161e-10 -1.89166022e-10] [ 4.77167245e-10 4.71444110e-11 -1.89166022e-10] [ 4.77167245e-10 -4.71444110e-11 1.89166022e-10] [-2.79411880e-10 -3.89666750e-10 1.89166022e-10] [-1.97755365e-10 4.36811161e-10 1.89166022e-10] [-2.79411880e-10 3.89666750e-10 -1.89166022e-10] [-1.97755365e-10 -4.36811161e-10 -1.89166022e-10] [ 4.77167245e-10 4.71444110e-11 -1.89166022e-10] [ 4.77167245e-10 -4.71444110e-11 1.89166022e-10] [-2.79411880e-10 -3.89666750e-10 1.89166022e-10] [-1.97755365e-10 4.36811161e-10 1.89166022e-10] [-2.79411880e-10 3.89666750e-10 -1.89166022e-10] [-1.97755365e-10 -4.36811161e-10 -1.89166022e-10] [ 4.77167245e-10 4.71444110e-11 -1.89166022e-10] [ 4.77167245e-10 -4.71444110e-11 1.89166022e-10] [-2.79411880e-10 -3.89666750e-10 1.89166022e-10] [-1.97755365e-10 4.36811161e-10 1.89166022e-10]] stress = [3.32315035e-11 3.32315035e-11 2.45185351e-11 8.83233764e-34 1.52980575e-33 8.40588263e-27] energy per atom = -6.081551998103401 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0