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 16:05:40 -1310.584368 1.6490 BFGS: 1 16:05:41 -1313.943690 1.1510 BFGS: 2 16:05:41 -1317.761929 1.4956 BFGS: 3 16:05:42 -1320.934909 1.6320 BFGS: 4 16:05:42 -1323.292561 1.4116 BFGS: 5 16:05:43 -1325.283162 1.1111 BFGS: 6 16:05:44 -1326.384442 0.5694 BFGS: 7 16:05:44 -1326.849330 0.3592 BFGS: 8 16:05:45 -1326.980230 0.2604 BFGS: 9 16:05:45 -1327.067331 0.2579 BFGS: 10 16:05:46 -1327.135531 0.1921 BFGS: 11 16:05:47 -1327.176992 0.1601 BFGS: 12 16:05:47 -1327.194636 0.0786 BFGS: 13 16:05:48 -1327.201903 0.0658 BFGS: 14 16:05:48 -1327.207371 0.0621 BFGS: 15 16:05:49 -1327.212747 0.0694 BFGS: 16 16:05:49 -1327.218805 0.0619 BFGS: 17 16:05:50 -1327.226811 0.0873 BFGS: 18 16:05:50 -1327.238831 0.1172 BFGS: 19 16:05:51 -1327.256205 0.1296 BFGS: 20 16:05:52 -1327.275866 0.1155 BFGS: 21 16:05:53 -1327.293836 0.0857 BFGS: 22 16:05:53 -1327.310514 0.0742 BFGS: 23 16:05:54 -1327.319871 0.0544 BFGS: 24 16:05:55 -1327.325947 0.0584 BFGS: 25 16:05:55 -1327.329391 0.0499 BFGS: 26 16:05:56 -1327.331909 0.0535 BFGS: 27 16:05:57 -1327.333148 0.0524 BFGS: 28 16:05:58 -1327.333729 0.0545 BFGS: 29 16:05:58 -1327.334090 0.0547 BFGS: 30 16:05:59 -1327.334585 0.0552 BFGS: 31 16:06:00 -1327.335359 0.0551 BFGS: 32 16:06:00 -1327.336804 0.0540 BFGS: 33 16:06:00 -1327.339662 0.0512 BFGS: 34 16:06:01 -1327.343831 0.0516 BFGS: 35 16:06:01 -1327.348377 0.0572 BFGS: 36 16:06:02 -1327.353248 0.0596 BFGS: 37 16:06:02 -1327.358309 0.0626 BFGS: 38 16:06:03 -1327.363442 0.0639 BFGS: 39 16:06:03 -1327.368544 0.0637 BFGS: 40 16:06:04 -1327.373524 0.0622 BFGS: 41 16:06:04 -1327.378304 0.0599 BFGS: 42 16:06:04 -1327.382820 0.0567 BFGS: 43 16:06:05 -1327.387017 0.0528 BFGS: 44 16:06:05 -1327.390850 0.0485 BFGS: 45 16:06:06 -1327.394286 0.0437 BFGS: 46 16:06:06 -1327.397295 0.0409 BFGS: 47 16:06:07 -1327.399858 0.0417 BFGS: 48 16:06:07 -1327.401958 0.0426 BFGS: 49 16:06:08 -1327.403585 0.0436 BFGS: 50 16:06:08 -1327.404738 0.0446 BFGS: 51 16:06:09 -1327.405423 0.0457 BFGS: 52 16:06:09 -1327.405676 0.0466 BFGS: 53 16:06:10 -1327.405820 0.0470 BFGS: 54 16:06:10 -1327.406312 0.0481 BFGS: 55 16:06:11 -1327.406704 0.0484 BFGS: 56 16:06:11 -1327.407076 0.0478 BFGS: 57 16:06:12 -1327.407425 0.0466 BFGS: 58 16:06:12 -1327.408049 0.0443 BFGS: 59 16:06:13 -1327.409326 0.0404 BFGS: 60 16:06:13 -1327.410884 0.0371 BFGS: 61 16:06:14 -1327.412432 0.0369 BFGS: 62 16:06:14 -1327.414058 0.0411 BFGS: 63 16:06:15 -1327.415769 0.0443 BFGS: 64 16:06:15 -1327.417557 0.0470 BFGS: 65 16:06:16 -1327.419411 0.0492 BFGS: 66 16:06:16 -1327.421323 0.0511 BFGS: 67 16:06:17 -1327.423284 0.0528 BFGS: 68 16:06:17 -1327.425287 0.0542 BFGS: 69 16:06:18 -1327.427326 0.0554 BFGS: 70 16:06:18 -1327.429397 0.0565 BFGS: 71 16:06:19 -1327.431494 0.0574 BFGS: 72 16:06:19 -1327.433616 0.0583 BFGS: 73 16:06:20 -1327.435757 0.0590 BFGS: 74 16:06:21 -1327.437916 0.0596 BFGS: 75 16:06:21 -1327.440089 0.0601 BFGS: 76 16:06:22 -1327.442275 0.0605 BFGS: 77 16:06:22 -1327.444471 0.0609 BFGS: 78 16:06:23 -1327.446676 0.0612 BFGS: 79 16:06:23 -1327.448887 0.0614 BFGS: 80 16:06:24 -1327.451103 0.0616 BFGS: 81 16:06:24 -1327.453322 0.0617 BFGS: 82 16:06:25 -1327.455543 0.0618 BFGS: 83 16:06:25 -1327.457764 0.0618 BFGS: 84 16:06:26 -1327.459985 0.0618 BFGS: 85 16:06:26 -1327.462204 0.0618 BFGS: 86 16:06:27 -1327.464419 0.0617 BFGS: 87 16:06:28 -1327.466631 0.0616 BFGS: 88 16:06:28 -1327.468838 0.0615 BFGS: 89 16:06:28 -1327.471038 0.0613 BFGS: 90 16:06:29 -1327.473232 0.0611 BFGS: 91 16:06:29 -1327.475418 0.0609 BFGS: 92 16:06:30 -1327.477596 0.0607 BFGS: 93 16:06:30 -1327.479765 0.0605 BFGS: 94 16:06:30 -1327.481924 0.0602 BFGS: 95 16:06:31 -1327.484074 0.0599 BFGS: 96 16:06:31 -1327.486212 0.0596 BFGS: 97 16:06:32 -1327.488339 0.0593 BFGS: 98 16:06:32 -1327.490454 0.0590 BFGS: 99 16:06:33 -1327.492557 0.0587 BFGS: 100 16:06:33 -1327.494648 0.0583 BFGS: 101 16:06:34 -1327.496721 0.0579 BFGS: 102 16:06:34 -1327.498773 0.0576 BFGS: 103 16:06:35 -1327.500810 0.0572 BFGS: 104 16:06:35 -1327.502831 0.0568 BFGS: 105 16:06:36 -1327.504839 0.0564 BFGS: 106 16:06:37 -1327.506833 0.0561 BFGS: 107 16:06:37 -1327.508814 0.0557 BFGS: 108 16:06:38 -1327.510781 0.0553 BFGS: 109 16:06:38 -1327.512736 0.0549 BFGS: 110 16:06:39 -1327.514677 0.0546 BFGS: 111 16:06:40 -1327.516605 0.0542 BFGS: 112 16:06:40 -1327.518518 0.0538 BFGS: 113 16:06:41 -1327.520415 0.0534 BFGS: 114 16:06:41 -1327.522297 0.0530 BFGS: 115 16:06:41 -1327.524165 0.0526 BFGS: 116 16:06:42 -1327.526018 0.0522 BFGS: 117 16:06:42 -1327.527858 0.0518 BFGS: 118 16:06:43 -1327.529684 0.0514 BFGS: 119 16:06:43 -1327.531496 0.0510 BFGS: 120 16:06:44 -1327.533295 0.0507 BFGS: 121 16:06:44 -1327.535079 0.0503 BFGS: 122 16:06:45 -1327.536850 0.0499 BFGS: 123 16:06:46 -1327.538607 0.0495 BFGS: 124 16:06:46 -1327.540351 0.0491 BFGS: 125 16:06:47 -1327.542080 0.0487 BFGS: 126 16:06:47 -1327.543795 0.0483 BFGS: 127 16:06:48 -1327.545496 0.0479 BFGS: 128 16:06:48 -1327.547183 0.0475 BFGS: 129 16:06:49 -1327.548855 0.0471 BFGS: 130 16:06:49 -1327.550513 0.0467 BFGS: 131 16:06:49 -1327.552157 0.0463 BFGS: 132 16:06:50 -1327.553786 0.0459 BFGS: 133 16:06:50 -1327.555400 0.0455 BFGS: 134 16:06:51 -1327.556999 0.0451 BFGS: 135 16:06:51 -1327.558583 0.0447 BFGS: 136 16:06:52 -1327.560152 0.0443 BFGS: 137 16:06:52 -1327.561705 0.0439 BFGS: 138 16:06:53 -1327.563244 0.0434 BFGS: 139 16:06:54 -1327.564766 0.0430 BFGS: 140 16:06:54 -1327.566273 0.0426 BFGS: 141 16:06:55 -1327.567764 0.0421 BFGS: 142 16:06:55 -1327.569239 0.0417 BFGS: 143 16:06:56 -1327.570698 0.0413 BFGS: 144 16:06:56 -1327.572141 0.0408 BFGS: 145 16:06:57 -1327.573567 0.0404 BFGS: 146 16:06:57 -1327.574977 0.0399 BFGS: 147 16:06:58 -1327.576370 0.0395 BFGS: 148 16:06:58 -1327.577746 0.0390 BFGS: 149 16:06:59 -1327.579105 0.0385 BFGS: 150 16:06:59 -1327.580448 0.0381 BFGS: 151 16:07:00 -1327.581772 0.0376 BFGS: 152 16:07:00 -1327.583080 0.0371 BFGS: 153 16:07:01 -1327.584370 0.0367 BFGS: 154 16:07:01 -1327.585642 0.0362 BFGS: 155 16:07:02 -1327.586896 0.0357 BFGS: 156 16:07:02 -1327.588133 0.0352 BFGS: 157 16:07:03 -1327.589351 0.0347 BFGS: 158 16:07:04 -1327.590551 0.0342 BFGS: 159 16:07:04 -1327.591733 0.0337 BFGS: 160 16:07:05 -1327.592896 0.0332 BFGS: 161 16:07:05 -1327.594040 0.0327 BFGS: 162 16:07:06 -1327.595166 0.0322 BFGS: 163 16:07:07 -1327.596273 0.0317 BFGS: 164 16:07:08 -1327.597361 0.0312 BFGS: 165 16:07:08 -1327.598429 0.0306 BFGS: 166 16:07:09 -1327.599478 0.0301 BFGS: 167 16:07:09 -1327.600508 0.0296 BFGS: 168 16:07:10 -1327.601518 0.0290 BFGS: 169 16:07:11 -1327.602509 0.0285 BFGS: 170 16:07:11 -1327.603479 0.0280 BFGS: 171 16:07:12 -1327.604430 0.0274 BFGS: 172 16:07:12 -1327.605360 0.0269 BFGS: 173 16:07:13 -1327.606270 0.0263 BFGS: 174 16:07:13 -1327.607160 0.0258 BFGS: 175 16:07:14 -1327.608029 0.0252 BFGS: 176 16:07:14 -1327.608878 0.0246 BFGS: 177 16:07:15 -1327.609706 0.0241 BFGS: 178 16:07:15 -1327.610513 0.0235 BFGS: 179 16:07:16 -1327.611299 0.0229 BFGS: 180 16:07:16 -1327.612063 0.0223 BFGS: 181 16:07:17 -1327.612807 0.0217 BFGS: 182 16:07:17 -1327.613529 0.0211 BFGS: 183 16:07:18 -1327.614229 0.0205 BFGS: 184 16:07:18 -1327.614908 0.0199 BFGS: 185 16:07:19 -1327.615566 0.0193 BFGS: 186 16:07:19 -1327.616202 0.0187 BFGS: 187 16:07:20 -1327.616816 0.0181 BFGS: 188 16:07:20 -1327.617410 0.0175 BFGS: 189 16:07:21 -1327.617982 0.0169 BFGS: 190 16:07:22 -1327.618532 0.0163 BFGS: 191 16:07:22 -1327.619061 0.0157 BFGS: 192 16:07:23 -1327.619568 0.0151 BFGS: 193 16:07:23 -1327.620054 0.0145 BFGS: 194 16:07:24 -1327.620518 0.0138 BFGS: 195 16:07:24 -1327.620959 0.0132 BFGS: 196 16:07:25 -1327.621379 0.0126 BFGS: 197 16:07:26 -1327.621776 0.0120 BFGS: 198 16:07:26 -1327.622152 0.0113 BFGS: 199 16:07:27 -1327.622504 0.0107 BFGS: 200 16:07:27 -1327.622835 0.0100 BFGS: 201 16:07:28 -1327.623145 0.0094 BFGS: 202 16:07:29 -1327.623433 0.0088 BFGS: 203 16:07:30 -1327.623700 0.0081 BFGS: 204 16:07:30 -1327.623945 0.0075 BFGS: 205 16:07:31 -1327.624170 0.0068 BFGS: 206 16:07:31 -1327.624374 0.0062 BFGS: 207 16:07:32 -1327.624556 0.0056 BFGS: 208 16:07:32 -1327.624717 0.0049 BFGS: 209 16:07:33 -1327.624857 0.0043 BFGS: 210 16:07:33 -1327.624975 0.0036 BFGS: 211 16:07:34 -1327.625071 0.0030 BFGS: 212 16:07:35 -1327.625146 0.0023 BFGS: 213 16:07:35 -1327.625201 0.0016 BFGS: 214 16:07:36 -1327.625237 0.0010 BFGS: 215 16:07:37 -1327.625252 0.0003 BFGS: 216 16:07:38 -1327.625252 0.0001 BFGS: 217 16:07:38 -1327.625252 0.0001 BFGS: 218 16:07:39 -1327.625252 0.0000 BFGS: 219 16:07:39 -1327.625252 0.0000 BFGS: 220 16:07:40 -1327.625252 0.0000 BFGS: 221 16:07:41 -1327.625252 0.0000 BFGS: 222 16:07:41 -1327.625252 0.0000 BFGS: 223 16:07:42 -1327.625252 0.0000 BFGS: 224 16:07:42 -1327.625252 0.0000 BFGS: 225 16:07:43 -1327.625252 0.0000 BFGS: 226 16:07:43 -1327.625252 0.0000 BFGS: 227 16:07:44 -1327.625252 0.0000 Minimization converged after 227 steps. Maximum force component: 1.185700846798911e-09 eV/Angstrom Maximum stress component: 3.323205279458883e-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([[9.189186994330477, -3.6062269670096706e-18, 8.137418980449597e-36], [-4.5945934971652385, 7.958069377215765, 1.6363137975461705e-35], [2.3819933642236537e-35, 6.634354658010282e-35, 24.940464418210862]]) forces = [[ 1.00366349e-09 -5.79465385e-10 -1.18570085e-09] [-2.81192610e-25 1.15893077e-09 -1.18570085e-09] [-1.00366349e-09 -5.79465385e-10 -1.18570085e-09] [-1.00366349e-09 5.79465385e-10 1.18570085e-09] [ 1.00366349e-09 5.79465385e-10 1.18570085e-09] [ 7.43974570e-26 -1.15893077e-09 1.18570085e-09] [ 1.00366349e-09 -5.79465385e-10 -1.18570085e-09] [-7.43974570e-26 1.15893077e-09 -1.18570085e-09] [-1.00366349e-09 -5.79465385e-10 -1.18570085e-09] [-1.00366349e-09 5.79465385e-10 1.18570085e-09] [ 1.00366349e-09 5.79465385e-10 1.18570085e-09] [-1.63137459e-25 -1.15893077e-09 1.18570085e-09] [ 1.00366349e-09 -5.79465385e-10 -1.18570085e-09] [ 2.90001195e-26 1.15893077e-09 -1.18570085e-09] [-1.00366349e-09 -5.79465385e-10 -1.18570085e-09] [-1.00366349e-09 5.79465385e-10 1.18570085e-09] [ 1.00366349e-09 5.79465385e-10 1.18570085e-09] [ 3.11932373e-25 -1.15893077e-09 1.18570085e-09] [-2.63172435e-10 1.51942676e-10 5.74211469e-10] [ 1.09276597e-25 -3.03885352e-10 5.74211469e-10] [ 2.63172435e-10 1.51942676e-10 5.74211469e-10] [ 2.63172435e-10 -1.51942676e-10 -5.74211469e-10] [-2.63172435e-10 -1.51942676e-10 -5.74211469e-10] [ 1.80592071e-27 3.03885352e-10 -5.74211469e-10] [-2.63172435e-10 1.51942676e-10 5.74211469e-10] [-1.80592071e-27 -3.03885352e-10 5.74211469e-10] [ 2.63172435e-10 1.51942676e-10 5.74211469e-10] [ 2.63172435e-10 -1.51942676e-10 -5.74211469e-10] [-2.63172435e-10 -1.51942676e-10 -5.74211469e-10] [-8.34272026e-26 3.03885352e-10 -5.74211469e-10] [-2.63172435e-10 1.51942676e-10 5.74211469e-10] [-6.50321202e-26 -3.03885352e-10 5.74211469e-10] [ 2.63172435e-10 1.51942676e-10 5.74211469e-10] [ 2.63172435e-10 -1.51942676e-10 -5.74211469e-10] [-2.63172435e-10 -1.51942676e-10 -5.74211469e-10] [ 6.50321202e-26 3.03885352e-10 -5.74211469e-10] [ 2.60801406e-10 3.61940760e-11 -7.40908760e-11] [-1.61745692e-10 2.07763605e-10 -7.40908760e-11] [-9.90557135e-11 -2.43957681e-10 -7.40908760e-11] [-9.90557135e-11 2.43957681e-10 7.40908760e-11] [ 2.60801406e-10 -3.61940760e-11 7.40908760e-11] [-1.61745692e-10 -2.07763605e-10 7.40908760e-11] [ 2.60801406e-10 3.61940760e-11 -7.40908760e-11] [-1.61745692e-10 2.07763605e-10 -7.40908760e-11] [-9.90557135e-11 -2.43957681e-10 -7.40908760e-11] [-9.90557135e-11 2.43957681e-10 7.40908760e-11] [ 2.60801406e-10 -3.61940760e-11 7.40908760e-11] [-1.61745692e-10 -2.07763605e-10 7.40908760e-11] [ 2.60801406e-10 3.61940760e-11 -7.40908760e-11] [-1.61745692e-10 2.07763605e-10 -7.40908760e-11] [-9.90557135e-11 -2.43957681e-10 -7.40908760e-11] [-9.90557135e-11 2.43957681e-10 7.40908760e-11] [ 2.60801406e-10 -3.61940760e-11 7.40908760e-11] [-1.61745692e-10 -2.07763605e-10 7.40908760e-11] [-2.60801406e-10 -3.61940760e-11 7.40908760e-11] [ 1.61745692e-10 -2.07763605e-10 7.40908760e-11] [ 9.90557135e-11 2.43957681e-10 7.40908760e-11] [ 9.90557135e-11 -2.43957681e-10 -7.40908760e-11] [-2.60801406e-10 3.61940760e-11 -7.40908760e-11] [ 1.61745692e-10 2.07763605e-10 -7.40908760e-11] [-2.60801406e-10 -3.61940760e-11 7.40908760e-11] [ 1.61745692e-10 -2.07763605e-10 7.40908760e-11] [ 9.90557135e-11 2.43957681e-10 7.40908760e-11] [ 9.90557135e-11 -2.43957681e-10 -7.40908760e-11] [-2.60801406e-10 3.61940760e-11 -7.40908760e-11] [ 1.61745692e-10 2.07763605e-10 -7.40908760e-11] [-2.60801406e-10 -3.61940760e-11 7.40908760e-11] [ 1.61745692e-10 -2.07763605e-10 7.40908760e-11] [ 9.90557135e-11 2.43957681e-10 7.40908760e-11] [ 9.90557135e-11 -2.43957681e-10 -7.40908760e-11] [-2.60801406e-10 3.61940760e-11 -7.40908760e-11] [ 1.61745692e-10 2.07763605e-10 -7.40908760e-11] [ 7.26638516e-11 1.94939326e-10 4.73847593e-10] [-2.05154334e-10 -3.45409216e-11 4.73847593e-10] [ 1.32490483e-10 -1.60398405e-10 4.73847593e-10] [ 1.32490483e-10 1.60398405e-10 -4.73847593e-10] [ 7.26638516e-11 -1.94939326e-10 -4.73847593e-10] [-2.05154334e-10 3.45409216e-11 -4.73847593e-10] [ 7.26638516e-11 1.94939326e-10 4.73847593e-10] [-2.05154334e-10 -3.45409216e-11 4.73847593e-10] [ 1.32490483e-10 -1.60398405e-10 4.73847593e-10] [ 1.32490483e-10 1.60398405e-10 -4.73847593e-10] [ 7.26638516e-11 -1.94939326e-10 -4.73847593e-10] [-2.05154334e-10 3.45409216e-11 -4.73847593e-10] [ 7.26638516e-11 1.94939326e-10 4.73847593e-10] [-2.05154334e-10 -3.45409216e-11 4.73847593e-10] [ 1.32490483e-10 -1.60398405e-10 4.73847593e-10] [ 1.32490483e-10 1.60398405e-10 -4.73847593e-10] [ 7.26638516e-11 -1.94939326e-10 -4.73847593e-10] [-2.05154334e-10 3.45409216e-11 -4.73847593e-10] [-7.26638516e-11 -1.94939326e-10 -4.73847593e-10] [ 2.05154334e-10 3.45409216e-11 -4.73847593e-10] [-1.32490483e-10 1.60398405e-10 -4.73847593e-10] [-1.32490483e-10 -1.60398405e-10 4.73847593e-10] [-7.26638516e-11 1.94939326e-10 4.73847593e-10] [ 2.05154334e-10 -3.45409216e-11 4.73847593e-10] [-7.26638516e-11 -1.94939326e-10 -4.73847593e-10] [ 2.05154334e-10 3.45409216e-11 -4.73847593e-10] [-1.32490483e-10 1.60398405e-10 -4.73847593e-10] [-1.32490483e-10 -1.60398405e-10 4.73847593e-10] [-7.26638516e-11 1.94939326e-10 4.73847593e-10] [ 2.05154334e-10 -3.45409216e-11 4.73847593e-10] [-7.26638516e-11 -1.94939326e-10 -4.73847593e-10] [ 2.05154334e-10 3.45409216e-11 -4.73847593e-10] [-1.32490483e-10 1.60398405e-10 -4.73847593e-10] [-1.32490483e-10 -1.60398405e-10 4.73847593e-10] [-7.26638516e-11 1.94939326e-10 4.73847593e-10] [ 2.05154334e-10 -3.45409216e-11 4.73847593e-10] [-2.81897669e-10 9.12662641e-10 -2.28181957e-10] [-6.49440198e-10 -7.00461863e-10 -2.28181957e-10] [ 9.31337866e-10 -2.12200778e-10 -2.28181957e-10] [ 9.31337866e-10 2.12200778e-10 2.28181957e-10] [-2.81897669e-10 -9.12662641e-10 2.28181957e-10] [-6.49440198e-10 7.00461863e-10 2.28181957e-10] [-2.81897669e-10 9.12662641e-10 -2.28181957e-10] [-6.49440198e-10 -7.00461863e-10 -2.28181957e-10] [ 9.31337866e-10 -2.12200778e-10 -2.28181957e-10] [ 9.31337866e-10 2.12200778e-10 2.28181957e-10] [-2.81897669e-10 -9.12662641e-10 2.28181957e-10] [-6.49440198e-10 7.00461863e-10 2.28181957e-10] [-2.81897669e-10 9.12662641e-10 -2.28181957e-10] [-6.49440198e-10 -7.00461863e-10 -2.28181957e-10] [ 9.31337866e-10 -2.12200778e-10 -2.28181957e-10] [ 9.31337866e-10 2.12200778e-10 2.28181957e-10] [-2.81897669e-10 -9.12662641e-10 2.28181957e-10] [-6.49440198e-10 7.00461863e-10 2.28181957e-10] [ 2.81897669e-10 -9.12662641e-10 2.28181957e-10] [ 6.49440198e-10 7.00461863e-10 2.28181957e-10] [-9.31337866e-10 2.12200778e-10 2.28181957e-10] [-9.31337866e-10 -2.12200778e-10 -2.28181957e-10] [ 2.81897669e-10 9.12662641e-10 -2.28181957e-10] [ 6.49440198e-10 -7.00461863e-10 -2.28181957e-10] [ 2.81897669e-10 -9.12662641e-10 2.28181957e-10] [ 6.49440198e-10 7.00461863e-10 2.28181957e-10] [-9.31337866e-10 2.12200778e-10 2.28181957e-10] [-9.31337866e-10 -2.12200778e-10 -2.28181957e-10] [ 2.81897669e-10 9.12662641e-10 -2.28181957e-10] [ 6.49440198e-10 -7.00461863e-10 -2.28181957e-10] [ 2.81897669e-10 -9.12662641e-10 2.28181957e-10] [ 6.49440198e-10 7.00461863e-10 2.28181957e-10] [-9.31337866e-10 2.12200778e-10 2.28181957e-10] [-9.31337866e-10 -2.12200778e-10 -2.28181957e-10] [ 2.81897669e-10 9.12662641e-10 -2.28181957e-10] [ 6.49440198e-10 -7.00461863e-10 -2.28181957e-10] [ 2.79414317e-10 -3.89665572e-10 1.89185013e-10] [ 1.97753126e-10 4.36812682e-10 1.89185013e-10] [-4.77167443e-10 -4.71471103e-11 1.89185013e-10] [-4.77167443e-10 4.71471103e-11 -1.89185013e-10] [ 2.79414317e-10 3.89665572e-10 -1.89185013e-10] [ 1.97753126e-10 -4.36812682e-10 -1.89185013e-10] [ 2.79414317e-10 -3.89665572e-10 1.89185013e-10] [ 1.97753126e-10 4.36812682e-10 1.89185013e-10] [-4.77167443e-10 -4.71471103e-11 1.89185013e-10] [-4.77167443e-10 4.71471103e-11 -1.89185013e-10] [ 2.79414317e-10 3.89665572e-10 -1.89185013e-10] [ 1.97753126e-10 -4.36812682e-10 -1.89185013e-10] [ 2.79414317e-10 -3.89665572e-10 1.89185013e-10] [ 1.97753126e-10 4.36812682e-10 1.89185013e-10] [-4.77167443e-10 -4.71471103e-11 1.89185013e-10] [-4.77167443e-10 4.71471103e-11 -1.89185013e-10] [ 2.79414317e-10 3.89665572e-10 -1.89185013e-10] [ 1.97753126e-10 -4.36812682e-10 -1.89185013e-10] [-2.79414317e-10 3.89665572e-10 -1.89185013e-10] [-1.97753126e-10 -4.36812682e-10 -1.89185013e-10] [ 4.77167443e-10 4.71471103e-11 -1.89185013e-10] [ 4.77167443e-10 -4.71471103e-11 1.89185013e-10] [-2.79414317e-10 -3.89665572e-10 1.89185013e-10] [-1.97753126e-10 4.36812682e-10 1.89185013e-10] [-2.79414317e-10 3.89665572e-10 -1.89185013e-10] [-1.97753126e-10 -4.36812682e-10 -1.89185013e-10] [ 4.77167443e-10 4.71471103e-11 -1.89185013e-10] [ 4.77167443e-10 -4.71471103e-11 1.89185013e-10] [-2.79414317e-10 -3.89665572e-10 1.89185013e-10] [-1.97753126e-10 4.36812682e-10 1.89185013e-10] [-2.79414317e-10 3.89665572e-10 -1.89185013e-10] [-1.97753126e-10 -4.36812682e-10 -1.89185013e-10] [ 4.77167443e-10 4.71471103e-11 -1.89185013e-10] [ 4.77167443e-10 -4.71471103e-11 1.89185013e-10] [-2.79414317e-10 -3.89665572e-10 1.89185013e-10] [-1.97753126e-10 4.36812682e-10 1.89185013e-10]] stress = [ 3.32320528e-11 3.32320528e-11 2.45185929e-11 -3.67753448e-45 -1.27495748e-45 -8.28184247e-27] energy per atom = -6.081551998103404 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0