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: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:11:15 -1350.193310 0.776796 BFGS: 1 16:11:19 -1350.957500 0.576460 BFGS: 2 16:11:24 -1352.716287 0.616673 BFGS: 3 16:11:26 -1353.068036 0.514375 BFGS: 4 16:11:29 -1354.203998 0.366086 BFGS: 5 16:11:32 -1354.547882 0.515076 BFGS: 6 16:11:34 -1355.080007 0.665723 BFGS: 7 16:11:37 -1355.362755 0.583154 BFGS: 8 16:11:39 -1355.694556 0.539869 BFGS: 9 16:11:42 -1356.448268 0.400658 BFGS: 10 16:11:44 -1356.753408 0.342748 BFGS: 11 16:11:47 -1357.115191 0.301005 BFGS: 12 16:11:49 -1357.366855 0.297161 BFGS: 13 16:11:51 -1357.748878 0.364112 BFGS: 14 16:11:54 -1358.114998 0.520999 BFGS: 15 16:11:56 -1359.204854 0.712472 BFGS: 16 16:11:58 -1360.655832 0.569590 BFGS: 17 16:12:01 -1361.556028 0.454252 BFGS: 18 16:12:04 -1362.087155 0.289433 BFGS: 19 16:12:11 -1362.390464 0.271300 BFGS: 20 16:12:15 -1362.737349 0.307634 BFGS: 21 16:12:18 -1363.009516 0.365028 BFGS: 22 16:12:22 -1363.565570 0.424101 BFGS: 23 16:12:27 -1363.942462 0.459455 BFGS: 24 16:12:30 -1364.278974 0.476503 BFGS: 25 16:12:34 -1364.566568 0.403181 BFGS: 26 16:12:38 -1364.823547 0.233048 BFGS: 27 16:12:41 -1365.082743 0.245990 BFGS: 28 16:12:45 -1365.459633 0.347953 BFGS: 29 16:12:51 -1365.640535 0.700094 BFGS: 30 16:12:55 -1365.892612 0.729643 BFGS: 31 16:12:57 -1366.347048 0.633757 BFGS: 32 16:13:00 -1366.724202 0.758570 BFGS: 33 16:13:02 -1367.456774 0.851629 BFGS: 34 16:13:05 -1368.280356 1.155121 BFGS: 35 16:13:12 -1369.176568 1.120139 BFGS: 36 16:13:17 -1370.203072 0.995732 BFGS: 37 16:13:23 -1371.102758 1.038510 BFGS: 38 16:13:29 -1371.951728 1.070426 BFGS: 39 16:13:36 -1372.796015 1.068751 BFGS: 40 16:13:42 -1373.556196 1.021605 BFGS: 41 16:13:47 -1374.243183 1.005187 BFGS: 42 16:13:51 -1374.890590 0.950211 BFGS: 43 16:13:54 -1375.501768 0.809397 BFGS: 44 16:13:57 -1376.120132 0.858380 BFGS: 45 16:13:59 -1376.754634 0.952820 BFGS: 46 16:14:02 -1377.324395 1.010114 BFGS: 47 16:14:04 -1377.932648 1.039201 BFGS: 48 16:14:07 -1378.572439 1.058458 BFGS: 49 16:14:10 -1379.253044 1.065491 BFGS: 50 16:14:13 -1380.335314 1.258004 BFGS: 51 16:14:15 -1383.179492 2.176709 BFGS: 52 16:14:17 -1387.313854 1.768236 BFGS: 53 16:14:20 -1389.705031 1.306297 BFGS: 54 16:14:22 -1391.391303 1.057397 BFGS: 55 16:14:25 -1392.645437 0.874907 BFGS: 56 16:14:28 -1393.620112 0.810473 BFGS: 57 16:14:30 -1394.424603 0.767554 BFGS: 58 16:14:33 -1395.130595 0.736140 BFGS: 59 16:14:36 -1395.767044 0.697364 BFGS: 60 16:14:38 -1396.307399 0.670681 BFGS: 61 16:14:41 -1396.785483 0.641815 BFGS: 62 16:14:43 -1397.217565 0.627323 BFGS: 63 16:14:45 -1397.588856 0.609088 BFGS: 64 16:14:48 -1397.924383 0.586737 BFGS: 65 16:14:50 -1398.176204 0.562349 BFGS: 66 16:14:53 -1398.465124 0.535076 BFGS: 67 16:14:55 -1398.799213 0.503704 BFGS: 68 16:14:58 -1399.189609 0.479366 BFGS: 69 16:15:01 -1399.416181 0.430159 BFGS: 70 16:15:03 -1399.451772 0.351100 BFGS: 71 16:15:06 -1399.526740 0.349773 BFGS: 72 16:15:09 -1399.830156 0.235302 BFGS: 73 16:15:12 -1399.946025 0.256399 BFGS: 74 16:15:14 -1399.968664 0.251264 BFGS: 75 16:15:17 -1400.086760 0.266043 BFGS: 76 16:15:19 -1400.150564 0.251255 BFGS: 77 16:15:22 -1400.229428 0.244666 BFGS: 78 16:15:25 -1400.332727 0.259048 BFGS: 79 16:15:27 -1400.472227 0.400956 BFGS: 80 16:15:29 -1400.618923 0.234677 BFGS: 81 16:15:32 -1400.769368 0.196150 BFGS: 82 16:15:35 -1400.900751 0.174701 BFGS: 83 16:15:38 -1400.983004 0.178077 BFGS: 84 16:15:40 -1401.015898 0.160164 BFGS: 85 16:15:43 -1401.043491 0.288239 BFGS: 86 16:15:45 -1401.072733 0.184246 BFGS: 87 16:15:48 -1401.129008 0.185696 BFGS: 88 16:15:50 -1401.148352 0.179571 BFGS: 89 16:15:53 -1401.167691 0.159186 BFGS: 90 16:15:56 -1401.194408 0.141558 BFGS: 91 16:15:58 -1401.213708 0.132229 BFGS: 92 16:16:00 -1401.253680 0.211122 BFGS: 93 16:16:02 -1401.286473 0.453808 BFGS: 94 16:16:05 -1401.315748 0.157567 BFGS: 95 16:16:08 -1401.328091 0.146918 BFGS: 96 16:16:10 -1401.348470 0.255368 BFGS: 97 16:16:16 -1401.362897 0.144917 BFGS: 98 16:16:21 -1401.382147 0.150806 BFGS: 99 16:16:27 -1401.406941 0.154391 BFGS: 100 16:16:33 -1401.422497 0.135061 BFGS: 101 16:16:36 -1401.445045 0.124004 BFGS: 102 16:16:39 -1401.451632 0.184246 BFGS: 103 16:16:42 -1401.466671 0.123901 BFGS: 104 16:16:49 -1401.492799 0.127857 BFGS: 105 16:16:55 -1401.523585 0.149619 BFGS: 106 16:17:00 -1401.551331 0.165873 BFGS: 107 16:17:03 -1401.539227 0.819454 BFGS: 108 16:17:07 -1401.532509 0.732696 BFGS: 109 16:17:10 -1401.552962 0.147527 BFGS: 110 16:17:14 -1401.568281 0.189129 BFGS: 111 16:17:17 -1401.575211 0.221210 BFGS: 112 16:17:21 -1401.558490 0.784066 BFGS: 113 16:17:24 -1401.582984 0.378763 BFGS: 114 16:17:27 -1401.584735 0.495131 BFGS: 115 16:17:31 -1401.591201 0.374652 BFGS: 116 16:17:34 -1401.605890 0.367128 BFGS: 117 16:17:38 -1401.620435 0.297661 BFGS: 118 16:17:41 -1401.634588 0.254146 BFGS: 119 16:17:44 -1401.648825 0.219661 BFGS: 120 16:17:48 -1401.663054 0.191382 BFGS: 121 16:17:52 -1401.677069 0.169084 BFGS: 122 16:17:55 -1401.690691 0.152343 BFGS: 123 16:17:58 -1401.703806 0.140197 BFGS: 124 16:18:01 -1401.716356 0.131576 BFGS: 125 16:18:04 -1401.728318 0.125580 BFGS: 126 16:18:07 -1401.739698 0.121542 BFGS: 127 16:18:10 -1401.750515 0.119005 BFGS: 128 16:18:13 -1401.760795 0.117696 BFGS: 129 16:18:16 -1401.770553 0.117540 BFGS: 130 16:18:19 -1401.779830 0.118727 BFGS: 131 16:18:22 -1401.788822 0.121394 BFGS: 132 16:18:25 -1401.797737 0.124981 BFGS: 133 16:18:28 -1401.806522 0.130065 BFGS: 134 16:18:31 -1401.815180 0.135397 BFGS: 135 16:18:34 -1401.823863 0.143032 BFGS: 136 16:18:36 -1401.832335 0.150853 BFGS: 137 16:18:39 -1401.841856 0.160154 BFGS: 138 16:18:42 -1401.851713 0.169420 BFGS: 139 16:18:45 -1401.862218 0.178469 BFGS: 140 16:18:48 -1401.871601 0.186581 BFGS: 141 16:18:50 -1401.882119 0.194246 BFGS: 142 16:18:53 -1401.891014 0.200457 BFGS: 143 16:18:55 -1401.900497 0.205162 BFGS: 144 16:18:58 -1401.909445 0.207644 BFGS: 145 16:19:01 -1401.918401 0.207831 BFGS: 146 16:19:03 -1401.926989 0.205728 BFGS: 147 16:19:06 -1401.933960 0.253200 BFGS: 148 16:19:08 -1401.940938 0.288463 BFGS: 149 16:19:11 -1401.948798 0.312821 BFGS: 150 16:19:13 -1401.956464 0.326949 BFGS: 151 16:19:16 -1401.964587 0.337601 BFGS: 152 16:19:18 -1401.972285 0.344539 Minimization stalled after 153 steps. Maximum force component: 0.3497680912928174 eV/Angstrom Maximum stress component: 0.004903057476712358 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 = [[6.29165282e-02 9.37083472e-01 1.15750581e-01] [6.29165282e-02 1.25833056e-01 1.15750581e-01] [8.74166944e-01 9.37083472e-01 1.15750581e-01] [9.37083472e-01 6.29165282e-02 8.84249419e-01] [1.25833056e-01 6.29165282e-02 8.84249419e-01] [9.37083472e-01 8.74166944e-01 8.84249419e-01] [7.29583195e-01 2.70416805e-01 4.49083914e-01] [7.29583195e-01 4.59166390e-01 4.49083914e-01] [5.40833610e-01 2.70416805e-01 4.49083914e-01] [6.03750138e-01 3.96249862e-01 2.17582752e-01] [7.92499723e-01 3.96249862e-01 2.17582752e-01] [6.03750138e-01 2.07500277e-01 2.17582752e-01] [3.96249862e-01 6.03750138e-01 7.82417248e-01] [3.96249862e-01 7.92499723e-01 7.82417248e-01] [2.07500277e-01 6.03750138e-01 7.82417248e-01] [2.70416805e-01 7.29583195e-01 5.50916086e-01] [4.59166390e-01 7.29583195e-01 5.50916086e-01] [2.70416805e-01 5.40833610e-01 5.50916086e-01] [1.41013704e-01 8.58986296e-01 8.14433212e-02] [1.41013704e-01 2.82027407e-01 8.14433212e-02] [7.17972593e-01 8.58986296e-01 8.14433212e-02] [8.58986296e-01 1.41013704e-01 9.18556679e-01] [2.82027407e-01 1.41013704e-01 9.18556679e-01] [8.58986296e-01 7.17972593e-01 9.18556679e-01] [8.07680370e-01 1.92319630e-01 4.14776655e-01] [8.07680370e-01 6.15360741e-01 4.14776655e-01] [3.84639259e-01 1.92319630e-01 4.14776655e-01] [5.25652963e-01 4.74347037e-01 2.51890012e-01] [9.48694074e-01 4.74347037e-01 2.51890012e-01] [5.25652963e-01 5.13059260e-02 2.51890012e-01] [4.74347037e-01 5.25652963e-01 7.48109988e-01] [4.74347037e-01 9.48694074e-01 7.48109988e-01] [5.13059260e-02 5.25652963e-01 7.48109988e-01] [1.92319630e-01 8.07680370e-01 5.85223345e-01] [6.15360741e-01 8.07680370e-01 5.85223345e-01] [1.92319630e-01 3.84639259e-01 5.85223345e-01] [8.31200841e-01 1.63609054e-01 1.65170720e-01] [8.36390946e-01 6.67591786e-01 1.65170720e-01] [3.32408214e-01 1.68799159e-01 1.65170720e-01] [1.63609054e-01 8.31200841e-01 8.34829280e-01] [6.67591786e-01 8.36390946e-01 8.34829280e-01] [1.68799159e-01 3.32408214e-01 8.34829280e-01] [4.97867507e-01 4.96942388e-01 4.98504054e-01] [5.03057612e-01 9.25119688e-04 4.98504054e-01] [9.99074880e-01 5.02132493e-01 4.98504054e-01] [8.30275721e-01 1.64534174e-01 1.68162613e-01] [3.34258453e-01 1.69724279e-01 1.68162613e-01] [8.35465826e-01 6.65741547e-01 1.68162613e-01] [1.64534174e-01 8.30275721e-01 8.31837387e-01] [1.69724279e-01 3.34258453e-01 8.31837387e-01] [6.65741547e-01 8.35465826e-01 8.31837387e-01] [4.96942388e-01 4.97867507e-01 5.01495946e-01] [9.25119688e-04 5.03057612e-01 5.01495946e-01] [5.02132493e-01 9.99074880e-01 5.01495946e-01] [1.68799159e-01 8.36390946e-01 8.34829280e-01] [1.63609054e-01 3.32408214e-01 8.34829280e-01] [6.67591786e-01 8.31200841e-01 8.34829280e-01] [8.36390946e-01 1.68799159e-01 1.65170720e-01] [3.32408214e-01 1.63609054e-01 1.65170720e-01] [8.31200841e-01 6.67591786e-01 1.65170720e-01] [8.35465826e-01 1.69724279e-01 1.68162613e-01] [8.30275721e-01 6.65741547e-01 1.68162613e-01] [3.34258453e-01 1.64534174e-01 1.68162613e-01] [5.03057612e-01 5.02132493e-01 4.98504054e-01] [9.99074880e-01 4.96942388e-01 4.98504054e-01] [4.97867507e-01 9.25119688e-04 4.98504054e-01] [5.02132493e-01 5.03057612e-01 5.01495946e-01] [4.96942388e-01 9.99074880e-01 5.01495946e-01] [9.25119688e-04 4.97867507e-01 5.01495946e-01] [1.69724279e-01 8.35465826e-01 8.31837387e-01] [6.65741547e-01 8.30275721e-01 8.31837387e-01] [1.64534174e-01 3.34258453e-01 8.31837387e-01] [5.78542151e-01 4.91780925e-03 1.19767804e-01] [9.95082191e-01 5.73624342e-01 1.19767804e-01] [4.26375658e-01 4.21457849e-01 1.19767804e-01] [4.91780925e-03 5.78542151e-01 8.80232196e-01] [5.73624342e-01 9.95082191e-01 8.80232196e-01] [4.21457849e-01 4.26375658e-01 8.80232196e-01] [2.45208818e-01 3.38251143e-01 4.53101137e-01] [6.61748857e-01 9.06957675e-01 4.53101137e-01] [9.30423250e-02 7.54791182e-01 4.53101137e-01] [6.71584476e-01 9.11875484e-01 2.13565529e-01] [2.40291008e-01 3.28415524e-01 2.13565529e-01] [8.81245157e-02 7.59708992e-01 2.13565529e-01] [9.11875484e-01 6.71584476e-01 7.86434471e-01] [3.28415524e-01 2.40291008e-01 7.86434471e-01] [7.59708992e-01 8.81245157e-02 7.86434471e-01] [3.38251143e-01 2.45208818e-01 5.46898863e-01] [9.06957675e-01 6.61748857e-01 5.46898863e-01] [7.54791182e-01 9.30423250e-02 5.46898863e-01] [4.21457849e-01 9.95082191e-01 8.80232196e-01] [4.91780925e-03 4.26375658e-01 8.80232196e-01] [5.73624342e-01 5.78542151e-01 8.80232196e-01] [9.95082191e-01 4.21457849e-01 1.19767804e-01] [4.26375658e-01 4.91780925e-03 1.19767804e-01] [5.78542151e-01 5.73624342e-01 1.19767804e-01] [8.81245157e-02 3.28415524e-01 2.13565529e-01] [6.71584476e-01 7.59708992e-01 2.13565529e-01] [2.40291008e-01 9.11875484e-01 2.13565529e-01] [6.61748857e-01 7.54791182e-01 4.53101137e-01] [9.30423250e-02 3.38251143e-01 4.53101137e-01] [2.45208818e-01 9.06957675e-01 4.53101137e-01] [7.54791182e-01 6.61748857e-01 5.46898863e-01] [3.38251143e-01 9.30423250e-02 5.46898863e-01] [9.06957675e-01 2.45208818e-01 5.46898863e-01] [3.28415524e-01 8.81245157e-02 7.86434471e-01] [7.59708992e-01 6.71584476e-01 7.86434471e-01] [9.11875484e-01 2.40291008e-01 7.86434471e-01] [6.22020319e-01 6.77970191e-01 7.63545906e-02] [3.22029809e-01 9.44050128e-01 7.63545906e-02] [5.59498720e-02 3.77979681e-01 7.63545906e-02] [6.77970191e-01 6.22020319e-01 9.23645409e-01] [9.44050128e-01 3.22029809e-01 9.23645409e-01] [3.77979681e-01 5.59498720e-02 9.23645409e-01] [2.88686986e-01 1.13035242e-02 4.09687924e-01] [9.88696476e-01 2.77383461e-01 4.09687924e-01] [7.22616539e-01 7.11313014e-01 4.09687924e-01] [3.44636858e-01 9.55353652e-01 2.56978743e-01] [6.10716795e-01 6.55363142e-01 2.56978743e-01] [4.46463478e-02 3.89283205e-01 2.56978743e-01] [9.55353652e-01 3.44636858e-01 7.43021257e-01] [6.55363142e-01 6.10716795e-01 7.43021257e-01] [3.89283205e-01 4.46463478e-02 7.43021257e-01] [1.13035242e-02 2.88686986e-01 5.90312076e-01] [2.77383461e-01 9.88696476e-01 5.90312076e-01] [7.11313014e-01 7.22616539e-01 5.90312076e-01] [3.77979681e-01 3.22029809e-01 9.23645409e-01] [6.77970191e-01 5.59498720e-02 9.23645409e-01] [9.44050128e-01 6.22020319e-01 9.23645409e-01] [3.22029809e-01 3.77979681e-01 7.63545906e-02] [5.59498720e-02 6.77970191e-01 7.63545906e-02] [6.22020319e-01 9.44050128e-01 7.63545906e-02] [4.46463478e-02 6.55363142e-01 2.56978743e-01] [3.44636858e-01 3.89283205e-01 2.56978743e-01] [6.10716795e-01 9.55353652e-01 2.56978743e-01] [9.88696476e-01 7.11313014e-01 4.09687924e-01] [7.22616539e-01 1.13035242e-02 4.09687924e-01] [2.88686986e-01 2.77383461e-01 4.09687924e-01] [7.11313014e-01 9.88696476e-01 5.90312076e-01] [1.13035242e-02 7.22616539e-01 5.90312076e-01] [2.77383461e-01 2.88686986e-01 5.90312076e-01] [6.55363142e-01 4.46463478e-02 7.43021257e-01] [3.89283205e-01 3.44636858e-01 7.43021257e-01] [9.55353652e-01 6.10716795e-01 7.43021257e-01] [3.25172405e-01 6.74827859e-01 8.28732906e-02] [3.25172141e-01 6.50344546e-01 8.28732906e-02] [3.49655454e-01 6.74827595e-01 8.28732906e-02] [6.74827859e-01 3.25172405e-01 9.17126709e-01] [6.50344546e-01 3.25172141e-01 9.17126709e-01] [6.74827595e-01 3.49655454e-01 9.17126709e-01] [9.91839072e-01 8.16119243e-03 4.16206624e-01] [9.91838808e-01 9.83677880e-01 4.16206624e-01] [1.63221204e-02 8.16092795e-03 4.16206624e-01] [3.41494526e-01 6.58505739e-01 2.50460043e-01] [3.17011213e-01 6.58505474e-01 2.50460043e-01] [3.41494261e-01 6.82988787e-01 2.50460043e-01] [6.58505739e-01 3.41494526e-01 7.49539957e-01] [6.58505474e-01 3.17011213e-01 7.49539957e-01] [6.82988787e-01 3.41494261e-01 7.49539957e-01] [8.16119243e-03 9.91839072e-01 5.83793376e-01] [9.83677880e-01 9.91838808e-01 5.83793376e-01] [8.16092795e-03 1.63221204e-02 5.83793376e-01] [6.74827595e-01 3.25172141e-01 9.17126709e-01] [6.74827859e-01 3.49655454e-01 9.17126709e-01] [6.50344546e-01 3.25172405e-01 9.17126709e-01] [3.25172141e-01 6.74827595e-01 8.28732906e-02] [3.49655454e-01 6.74827859e-01 8.28732906e-02] [3.25172405e-01 6.50344546e-01 8.28732906e-02] [3.41494261e-01 6.58505474e-01 2.50460043e-01] [3.41494526e-01 6.82988787e-01 2.50460043e-01] [3.17011213e-01 6.58505739e-01 2.50460043e-01] [9.91838808e-01 8.16092795e-03 4.16206624e-01] [1.63221204e-02 8.16119243e-03 4.16206624e-01] [9.91839072e-01 9.83677880e-01 4.16206624e-01] [8.16092795e-03 9.91838808e-01 5.83793376e-01] [8.16119243e-03 1.63221204e-02 5.83793376e-01] [9.83677880e-01 9.91839072e-01 5.83793376e-01] [6.58505474e-01 3.41494261e-01 7.49539957e-01] [6.82988787e-01 3.41494526e-01 7.49539957e-01] [6.58505739e-01 3.17011213e-01 7.49539957e-01]] cellpar = Cell([[8.944105817893876, 3.637168083324408e-18, 6.091867882344474e-37], [-4.472052908946938, 7.745822852432253, -3.6475177719384916e-37], [-1.8187363163864533e-36, -2.2114872784962213e-36, 26.142147847629346]]) forces = [[-6.92687640e-02 3.99923396e-02 -3.56767478e-03] [ 1.32655754e-17 -7.99846791e-02 -3.56767478e-03] [ 6.92687640e-02 3.99923396e-02 -3.56767478e-03] [ 6.92687640e-02 -3.99923396e-02 3.56767478e-03] [-6.92687640e-02 -3.99923396e-02 3.56767478e-03] [-1.77478255e-17 7.99846791e-02 3.56767478e-03] [-6.92687640e-02 3.99923396e-02 -3.56767478e-03] [ 1.85667067e-17 -7.99846791e-02 -3.56767478e-03] [ 6.92687640e-02 3.99923396e-02 -3.56767478e-03] [ 6.92687640e-02 -3.99923396e-02 3.56767478e-03] [-6.92687640e-02 -3.99923396e-02 3.56767478e-03] [-2.02044693e-17 7.99846791e-02 3.56767478e-03] [-6.92687640e-02 3.99923396e-02 -3.56767478e-03] [ 9.99005031e-18 -7.99846791e-02 -3.56767478e-03] [ 6.92687640e-02 3.99923396e-02 -3.56767478e-03] [ 6.92687640e-02 -3.99923396e-02 3.56767478e-03] [-6.92687640e-02 -3.99923396e-02 3.56767478e-03] [-3.05115641e-18 7.99846791e-02 3.56767478e-03] [-7.46126543e-02 4.30776360e-02 6.20719835e-02] [-2.25500289e-17 -8.61552721e-02 6.20719835e-02] [ 7.46126543e-02 4.30776360e-02 6.20719835e-02] [ 7.46126543e-02 -4.30776360e-02 -6.20719835e-02] [-7.46126543e-02 -4.30776360e-02 -6.20719835e-02] [-6.84330926e-18 8.61552721e-02 -6.20719835e-02] [-7.46126543e-02 4.30776360e-02 6.20719835e-02] [ 2.15399783e-17 -8.61552721e-02 6.20719835e-02] [ 7.46126543e-02 4.30776360e-02 6.20719835e-02] [ 7.46126543e-02 -4.30776360e-02 -6.20719835e-02] [-7.46126543e-02 -4.30776360e-02 -6.20719835e-02] [ 8.67224107e-18 8.61552721e-02 -6.20719835e-02] [-7.46126543e-02 4.30776360e-02 6.20719835e-02] [ 6.02442800e-18 -8.61552721e-02 6.20719835e-02] [ 7.46126543e-02 4.30776360e-02 6.20719835e-02] [ 7.46126543e-02 -4.30776360e-02 -6.20719835e-02] [-7.46126543e-02 -4.30776360e-02 -6.20719835e-02] [ 8.67224107e-18 8.61552721e-02 -6.20719835e-02] [-2.78422957e-02 -3.31301528e-02 6.29869118e-02] [ 4.26127018e-02 -7.54705895e-03 6.29869118e-02] [-1.47704061e-02 4.06772117e-02 6.29869118e-02] [-1.47704061e-02 -4.06772117e-02 -6.29869118e-02] [-2.78422957e-02 3.31301528e-02 -6.29869118e-02] [ 4.26127018e-02 7.54705895e-03 -6.29869118e-02] [-2.78422957e-02 -3.31301528e-02 6.29869118e-02] [ 4.26127018e-02 -7.54705895e-03 6.29869118e-02] [-1.47704061e-02 4.06772117e-02 6.29869118e-02] [-1.47704061e-02 -4.06772117e-02 -6.29869118e-02] [-2.78422957e-02 3.31301528e-02 -6.29869118e-02] [ 4.26127018e-02 7.54705895e-03 -6.29869118e-02] [-2.78422957e-02 -3.31301528e-02 6.29869118e-02] [ 4.26127018e-02 -7.54705895e-03 6.29869118e-02] [-1.47704061e-02 4.06772117e-02 6.29869118e-02] [-1.47704061e-02 -4.06772117e-02 -6.29869118e-02] [-2.78422957e-02 3.31301528e-02 -6.29869118e-02] [ 4.26127018e-02 7.54705895e-03 -6.29869118e-02] [ 2.78422957e-02 3.31301528e-02 -6.29869118e-02] [-4.26127018e-02 7.54705895e-03 -6.29869118e-02] [ 1.47704061e-02 -4.06772117e-02 -6.29869118e-02] [ 1.47704061e-02 4.06772117e-02 6.29869118e-02] [ 2.78422957e-02 -3.31301528e-02 6.29869118e-02] [-4.26127018e-02 -7.54705895e-03 6.29869118e-02] [ 2.78422957e-02 3.31301528e-02 -6.29869118e-02] [-4.26127018e-02 7.54705895e-03 -6.29869118e-02] [ 1.47704061e-02 -4.06772117e-02 -6.29869118e-02] [ 1.47704061e-02 4.06772117e-02 6.29869118e-02] [ 2.78422957e-02 -3.31301528e-02 6.29869118e-02] [-4.26127018e-02 -7.54705895e-03 6.29869118e-02] [ 2.78422957e-02 3.31301528e-02 -6.29869118e-02] [-4.26127018e-02 7.54705895e-03 -6.29869118e-02] [ 1.47704061e-02 -4.06772117e-02 -6.29869118e-02] [ 1.47704061e-02 4.06772117e-02 6.29869118e-02] [ 2.78422957e-02 -3.31301528e-02 6.29869118e-02] [-4.26127018e-02 -7.54705895e-03 6.29869118e-02] [ 2.34550974e-02 6.23901806e-02 -5.57632282e-03] [-6.57590300e-02 -1.08823801e-02 -5.57632282e-03] [ 4.23039327e-02 -5.15078005e-02 -5.57632282e-03] [ 4.23039327e-02 5.15078005e-02 5.57632282e-03] [ 2.34550974e-02 -6.23901806e-02 5.57632282e-03] [-6.57590300e-02 1.08823801e-02 5.57632282e-03] [ 2.34550974e-02 6.23901806e-02 -5.57632282e-03] [-6.57590300e-02 -1.08823801e-02 -5.57632282e-03] [ 4.23039327e-02 -5.15078005e-02 -5.57632282e-03] [ 4.23039327e-02 5.15078005e-02 5.57632282e-03] [ 2.34550974e-02 -6.23901806e-02 5.57632282e-03] [-6.57590300e-02 1.08823801e-02 5.57632282e-03] [ 2.34550974e-02 6.23901806e-02 -5.57632282e-03] [-6.57590300e-02 -1.08823801e-02 -5.57632282e-03] [ 4.23039327e-02 -5.15078005e-02 -5.57632282e-03] [ 4.23039327e-02 5.15078005e-02 5.57632282e-03] [ 2.34550974e-02 -6.23901806e-02 5.57632282e-03] [-6.57590300e-02 1.08823801e-02 5.57632282e-03] [-2.34550974e-02 -6.23901806e-02 5.57632282e-03] [ 6.57590300e-02 1.08823801e-02 5.57632282e-03] [-4.23039327e-02 5.15078005e-02 5.57632282e-03] [-4.23039327e-02 -5.15078005e-02 -5.57632282e-03] [-2.34550974e-02 6.23901806e-02 -5.57632282e-03] [ 6.57590300e-02 -1.08823801e-02 -5.57632282e-03] [-2.34550974e-02 -6.23901806e-02 5.57632282e-03] [ 6.57590300e-02 1.08823801e-02 5.57632282e-03] [-4.23039327e-02 5.15078005e-02 5.57632282e-03] [-4.23039327e-02 -5.15078005e-02 -5.57632282e-03] [-2.34550974e-02 6.23901806e-02 -5.57632282e-03] [ 6.57590300e-02 -1.08823801e-02 -5.57632282e-03] [-2.34550974e-02 -6.23901806e-02 5.57632282e-03] [ 6.57590300e-02 1.08823801e-02 5.57632282e-03] [-4.23039327e-02 5.15078005e-02 5.57632282e-03] [-4.23039327e-02 -5.15078005e-02 -5.57632282e-03] [-2.34550974e-02 6.23901806e-02 -5.57632282e-03] [ 6.57590300e-02 -1.08823801e-02 -5.57632282e-03] [ 9.83479628e-03 2.85479922e-02 -5.23099914e-04] [-2.96406846e-02 -5.75681267e-03 -5.23099914e-04] [ 1.98058883e-02 -2.27911795e-02 -5.23099914e-04] [ 1.98058883e-02 2.27911795e-02 5.23099914e-04] [ 9.83479628e-03 -2.85479922e-02 5.23099914e-04] [-2.96406846e-02 5.75681267e-03 5.23099914e-04] [ 9.83479628e-03 2.85479922e-02 -5.23099914e-04] [-2.96406846e-02 -5.75681267e-03 -5.23099914e-04] [ 1.98058883e-02 -2.27911795e-02 -5.23099914e-04] [ 1.98058883e-02 2.27911795e-02 5.23099914e-04] [ 9.83479628e-03 -2.85479922e-02 5.23099914e-04] [-2.96406846e-02 5.75681267e-03 5.23099914e-04] [ 9.83479628e-03 2.85479922e-02 -5.23099914e-04] [-2.96406846e-02 -5.75681267e-03 -5.23099914e-04] [ 1.98058883e-02 -2.27911795e-02 -5.23099914e-04] [ 1.98058883e-02 2.27911795e-02 5.23099914e-04] [ 9.83479628e-03 -2.85479922e-02 5.23099914e-04] [-2.96406846e-02 5.75681267e-03 5.23099914e-04] [-9.83479628e-03 -2.85479922e-02 5.23099914e-04] [ 2.96406846e-02 5.75681267e-03 5.23099914e-04] [-1.98058883e-02 2.27911795e-02 5.23099914e-04] [-1.98058883e-02 -2.27911795e-02 -5.23099914e-04] [-9.83479628e-03 2.85479922e-02 -5.23099914e-04] [ 2.96406846e-02 -5.75681267e-03 -5.23099914e-04] [-9.83479628e-03 -2.85479922e-02 5.23099914e-04] [ 2.96406846e-02 5.75681267e-03 5.23099914e-04] [-1.98058883e-02 2.27911795e-02 5.23099914e-04] [-1.98058883e-02 -2.27911795e-02 -5.23099914e-04] [-9.83479628e-03 2.85479922e-02 -5.23099914e-04] [ 2.96406846e-02 -5.75681267e-03 -5.23099914e-04] [-9.83479628e-03 -2.85479922e-02 5.23099914e-04] [ 2.96406846e-02 5.75681267e-03 5.23099914e-04] [-1.98058883e-02 2.27911795e-02 5.23099914e-04] [-1.98058883e-02 -2.27911795e-02 -5.23099914e-04] [-9.83479628e-03 2.85479922e-02 -5.23099914e-04] [ 2.96406846e-02 -5.75681267e-03 -5.23099914e-04] [-1.24412661e-01 -3.32047720e-01 -2.44219939e-03] [ 3.49768091e-01 5.82793345e-02 -2.44219939e-03] [-2.25355430e-01 2.73768385e-01 -2.44219939e-03] [-2.25355430e-01 -2.73768385e-01 2.44219939e-03] [-1.24412661e-01 3.32047720e-01 2.44219939e-03] [ 3.49768091e-01 -5.82793345e-02 2.44219939e-03] [-1.24412661e-01 -3.32047720e-01 -2.44219939e-03] [ 3.49768091e-01 5.82793345e-02 -2.44219939e-03] [-2.25355430e-01 2.73768385e-01 -2.44219939e-03] [-2.25355430e-01 -2.73768385e-01 2.44219939e-03] [-1.24412661e-01 3.32047720e-01 2.44219939e-03] [ 3.49768091e-01 -5.82793345e-02 2.44219939e-03] [-1.24412661e-01 -3.32047720e-01 -2.44219939e-03] [ 3.49768091e-01 5.82793345e-02 -2.44219939e-03] [-2.25355430e-01 2.73768385e-01 -2.44219939e-03] [-2.25355430e-01 -2.73768385e-01 2.44219939e-03] [-1.24412661e-01 3.32047720e-01 2.44219939e-03] [ 3.49768091e-01 -5.82793345e-02 2.44219939e-03] [ 1.24412661e-01 3.32047720e-01 2.44219939e-03] [-3.49768091e-01 -5.82793345e-02 2.44219939e-03] [ 2.25355430e-01 -2.73768385e-01 2.44219939e-03] [ 2.25355430e-01 2.73768385e-01 -2.44219939e-03] [ 1.24412661e-01 -3.32047720e-01 -2.44219939e-03] [-3.49768091e-01 5.82793345e-02 -2.44219939e-03] [ 1.24412661e-01 3.32047720e-01 2.44219939e-03] [-3.49768091e-01 -5.82793345e-02 2.44219939e-03] [ 2.25355430e-01 -2.73768385e-01 2.44219939e-03] [ 2.25355430e-01 2.73768385e-01 -2.44219939e-03] [ 1.24412661e-01 -3.32047720e-01 -2.44219939e-03] [-3.49768091e-01 5.82793345e-02 -2.44219939e-03] [ 1.24412661e-01 3.32047720e-01 2.44219939e-03] [-3.49768091e-01 -5.82793345e-02 2.44219939e-03] [ 2.25355430e-01 -2.73768385e-01 2.44219939e-03] [ 2.25355430e-01 2.73768385e-01 -2.44219939e-03] [ 1.24412661e-01 -3.32047720e-01 -2.44219939e-03] [-3.49768091e-01 5.82793345e-02 -2.44219939e-03]] stress = [ 4.90305748e-03 4.90305748e-03 1.39165093e-03 1.77300128e-30 3.07092828e-30 -2.64710186e-18] energy per atom = -0.39438439166264566 ===============================================