element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 09:37:04 -737.982798 0.740387 BFGS: 1 09:37:04 -738.279042 0.541408 BFGS: 2 09:37:04 -738.689353 0.446417 BFGS: 3 09:37:05 -738.794018 0.442486 BFGS: 4 09:37:05 -739.026825 0.327085 BFGS: 5 09:37:06 -739.087995 0.222077 BFGS: 6 09:37:07 -739.149685 0.183075 BFGS: 7 09:37:08 -739.181232 0.171067 BFGS: 8 09:37:08 -739.213199 0.164534 BFGS: 9 09:37:09 -739.226744 0.167524 BFGS: 10 09:37:10 -739.244643 0.172405 BFGS: 11 09:37:12 -739.265238 0.175657 BFGS: 12 09:37:13 -739.288622 0.174849 BFGS: 13 09:37:13 -739.309437 0.169570 BFGS: 14 09:37:14 -739.328577 0.162286 BFGS: 15 09:37:15 -739.346341 0.156201 BFGS: 16 09:37:15 -739.363282 0.154257 BFGS: 17 09:37:16 -739.378300 0.159599 BFGS: 18 09:37:17 -739.390943 0.165227 BFGS: 19 09:37:17 -739.401882 0.170318 BFGS: 20 09:37:18 -739.411802 0.173769 BFGS: 21 09:37:19 -739.421332 0.174315 BFGS: 22 09:37:19 -739.432281 0.171478 BFGS: 23 09:37:21 -739.446635 0.165955 BFGS: 24 09:37:22 -739.462065 0.160628 BFGS: 25 09:37:23 -739.476596 0.156979 BFGS: 26 09:37:24 -739.488716 0.155054 BFGS: 27 09:37:25 -739.500819 0.154016 BFGS: 28 09:37:25 -739.509719 0.153161 BFGS: 29 09:37:25 -739.521708 0.152212 BFGS: 30 09:37:26 -739.531497 0.150432 BFGS: 31 09:37:27 -739.543686 0.147432 BFGS: 32 09:37:28 -739.555412 0.143475 BFGS: 33 09:37:30 -739.566731 0.139005 BFGS: 34 09:37:30 -739.577171 0.134376 BFGS: 35 09:37:31 -739.587078 0.129824 BFGS: 36 09:37:31 -739.596573 0.125410 BFGS: 37 09:37:32 -739.605835 0.121171 BFGS: 38 09:37:33 -739.614926 0.117085 BFGS: 39 09:37:34 -739.623914 0.113140 BFGS: 40 09:37:35 -739.632818 0.109310 BFGS: 41 09:37:36 -739.641662 0.105574 BFGS: 42 09:37:37 -739.650445 0.101912 BFGS: 43 09:37:37 -739.659164 0.098309 BFGS: 44 09:37:38 -739.667804 0.094750 BFGS: 45 09:37:38 -739.676350 0.091227 BFGS: 46 09:37:39 -739.684786 0.089127 BFGS: 47 09:37:39 -739.693099 0.091508 BFGS: 48 09:37:40 -739.701279 0.093225 BFGS: 49 09:37:40 -739.709318 0.094421 BFGS: 50 09:37:41 -739.717215 0.095205 BFGS: 51 09:37:41 -739.724971 0.095656 BFGS: 52 09:37:42 -739.732589 0.095823 BFGS: 53 09:37:43 -739.740077 0.095728 BFGS: 54 09:37:44 -739.747442 0.095373 BFGS: 55 09:37:45 -739.754693 0.094743 BFGS: 56 09:37:46 -739.761840 0.093808 BFGS: 57 09:37:46 -739.768889 0.092532 BFGS: 58 09:37:47 -739.775849 0.090867 BFGS: 59 09:37:47 -739.782725 0.088766 BFGS: 60 09:37:48 -739.789519 0.086175 BFGS: 61 09:37:49 -739.796234 0.083037 BFGS: 62 09:37:49 -739.802867 0.079295 BFGS: 63 09:37:50 -739.809417 0.074891 BFGS: 64 09:37:51 -739.815877 0.069766 BFGS: 65 09:37:51 -739.822242 0.063867 BFGS: 66 09:37:52 -739.828504 0.059688 BFGS: 67 09:37:53 -739.834661 0.058125 BFGS: 68 09:37:54 -739.840717 0.055643 BFGS: 69 09:37:55 -739.846707 0.052047 BFGS: 70 09:37:56 -739.852727 0.046999 BFGS: 71 09:37:57 -739.859123 0.048249 BFGS: 72 09:37:58 -739.863865 0.046719 BFGS: 73 09:37:59 -739.870598 0.045979 BFGS: 74 09:38:00 -739.874909 0.043223 BFGS: 75 09:38:01 -739.877916 0.038972 BFGS: 76 09:38:01 -739.880821 0.038294 BFGS: 77 09:38:02 -739.883892 0.035900 BFGS: 78 09:38:02 -739.885886 0.034435 BFGS: 79 09:38:03 -739.887700 0.033324 BFGS: 80 09:38:04 -739.889240 0.031773 BFGS: 81 09:38:05 -739.890667 0.029532 BFGS: 82 09:38:05 -739.891822 0.029821 BFGS: 83 09:38:06 -739.893250 0.029258 BFGS: 84 09:38:06 -739.894559 0.027552 BFGS: 85 09:38:07 -739.895253 0.025828 BFGS: 86 09:38:08 -739.895724 0.024631 BFGS: 87 09:38:08 -739.896404 0.023316 BFGS: 88 09:38:09 -739.897507 0.021772 BFGS: 89 09:38:10 -739.898771 0.020625 BFGS: 90 09:38:11 -739.899657 0.020509 BFGS: 91 09:38:12 -739.900123 0.020934 BFGS: 92 09:38:13 -739.900461 0.021296 BFGS: 93 09:38:14 -739.900821 0.021406 BFGS: 94 09:38:14 -739.901145 0.021146 BFGS: 95 09:38:15 -739.901395 0.020724 BFGS: 96 09:38:16 -739.901630 0.020379 BFGS: 97 09:38:16 -739.901937 0.020231 BFGS: 98 09:38:17 -739.902327 0.020466 BFGS: 99 09:38:17 -739.902728 0.021094 BFGS: 100 09:38:17 -739.903083 0.021803 BFGS: 101 09:38:18 -739.903425 0.022314 BFGS: 102 09:38:18 -739.903813 0.022479 BFGS: 103 09:38:18 -739.904253 0.022165 BFGS: 104 09:38:19 -739.904680 0.021435 BFGS: 105 09:38:20 -739.905028 0.020643 BFGS: 106 09:38:21 -739.905298 0.020107 BFGS: 107 09:38:22 -739.905525 0.019881 BFGS: 108 09:38:23 -739.905737 0.019877 BFGS: 109 09:38:24 -739.905948 0.019962 BFGS: 110 09:38:24 -739.906164 0.019997 BFGS: 111 09:38:25 -739.906387 0.019892 BFGS: 112 09:38:26 -739.906625 0.019631 BFGS: 113 09:38:27 -739.906886 0.019262 BFGS: 114 09:38:29 -739.907164 0.018871 BFGS: 115 09:38:30 -739.907446 0.018537 BFGS: 116 09:38:31 -739.907727 0.018267 BFGS: 117 09:38:33 -739.908020 0.017996 BFGS: 118 09:38:34 -739.908326 0.017650 BFGS: 119 09:38:35 -739.908624 0.017214 BFGS: 120 09:38:36 -739.908900 0.016731 BFGS: 121 09:38:37 -739.909177 0.016224 BFGS: 122 09:38:38 -739.909474 0.015687 BFGS: 123 09:38:41 -739.909766 0.015160 BFGS: 124 09:38:41 -739.910000 0.014711 BFGS: 125 09:38:43 -739.910185 0.014309 BFGS: 126 09:38:43 -739.910389 0.013782 BFGS: 127 09:38:44 -739.910693 0.012875 BFGS: 128 09:38:45 -739.911151 0.015732 BFGS: 129 09:38:45 -739.911735 0.018201 BFGS: 130 09:38:48 -739.912293 0.016661 BFGS: 131 09:38:49 -739.912672 0.011029 BFGS: 132 09:38:50 -739.912876 0.008367 BFGS: 133 09:38:50 -739.912997 0.007310 BFGS: 134 09:38:51 -739.913108 0.009039 BFGS: 135 09:38:52 -739.913254 0.011643 BFGS: 136 09:38:52 -739.913460 0.013078 BFGS: 137 09:38:53 -739.913697 0.011501 BFGS: 138 09:38:53 -739.913878 0.008064 BFGS: 139 09:38:54 -739.913978 0.007785 BFGS: 140 09:38:54 -739.914044 0.007534 BFGS: 141 09:38:55 -739.914118 0.006505 BFGS: 142 09:38:56 -739.914207 0.007629 BFGS: 143 09:38:57 -739.914299 0.007740 BFGS: 144 09:38:57 -739.914378 0.005374 BFGS: 145 09:38:58 -739.914437 0.005538 BFGS: 146 09:38:59 -739.914482 0.004948 BFGS: 147 09:38:59 -739.914518 0.004195 BFGS: 148 09:39:00 -739.914552 0.003750 BFGS: 149 09:39:00 -739.914588 0.004153 BFGS: 150 09:39:01 -739.914625 0.004615 BFGS: 151 09:39:02 -739.914653 0.003783 BFGS: 152 09:39:02 -739.914668 0.003252 BFGS: 153 09:39:02 -739.914677 0.003279 BFGS: 154 09:39:03 -739.914684 0.003351 BFGS: 155 09:39:04 -739.914689 0.003434 BFGS: 156 09:39:05 -739.914693 0.003490 BFGS: 157 09:39:05 -739.914697 0.003509 BFGS: 158 09:39:06 -739.914700 0.003503 BFGS: 159 09:39:06 -739.914702 0.003479 BFGS: 160 09:39:07 -739.914705 0.003448 BFGS: 161 09:39:08 -739.914707 0.003418 BFGS: 162 09:39:08 -739.914709 0.003397 BFGS: 163 09:39:09 -739.914712 0.003375 BFGS: 164 09:39:10 -739.914715 0.003336 BFGS: 165 09:39:10 -739.914720 0.003250 BFGS: 166 09:39:10 -739.914728 0.003080 BFGS: 167 09:39:11 -739.914743 0.003754 BFGS: 168 09:39:11 -739.914762 0.003819 BFGS: 169 09:39:12 -739.914782 0.003059 BFGS: 170 09:39:12 -739.914800 0.003059 BFGS: 171 09:39:12 -739.914816 0.003283 BFGS: 172 09:39:13 -739.914833 0.003168 BFGS: 173 09:39:14 -739.914851 0.003500 BFGS: 174 09:39:14 -739.914868 0.002895 BFGS: 175 09:39:15 -739.914881 0.002673 BFGS: 176 09:39:15 -739.914887 0.001869 BFGS: 177 09:39:16 -739.914890 0.001883 BFGS: 178 09:39:16 -739.914891 0.001888 BFGS: 179 09:39:16 -739.914893 0.001889 BFGS: 180 09:39:17 -739.914894 0.001882 BFGS: 181 09:39:17 -739.914895 0.001859 BFGS: 182 09:39:18 -739.914896 0.001815 BFGS: 183 09:39:18 -739.914897 0.001760 BFGS: 184 09:39:19 -739.914898 0.001706 BFGS: 185 09:39:19 -739.914898 0.001645 BFGS: 186 09:39:20 -739.914899 0.001559 BFGS: 187 09:39:20 -739.914901 0.001420 BFGS: 188 09:39:21 -739.914903 0.001529 BFGS: 189 09:39:21 -739.914906 0.001333 BFGS: 190 09:39:22 -739.914909 0.000987 BFGS: 191 09:39:22 -739.914910 0.000699 BFGS: 192 09:39:22 -739.914911 0.000589 BFGS: 193 09:39:23 -739.914912 0.000556 BFGS: 194 09:39:23 -739.914912 0.000554 BFGS: 195 09:39:23 -739.914913 0.000598 BFGS: 196 09:39:24 -739.914914 0.000628 BFGS: 197 09:39:24 -739.914915 0.000476 BFGS: 198 09:39:24 -739.914915 0.000467 BFGS: 199 09:39:25 -739.914915 0.000398 BFGS: 200 09:39:25 -739.914915 0.000367 BFGS: 201 09:39:26 -739.914916 0.000385 BFGS: 202 09:39:26 -739.914916 0.000351 BFGS: 203 09:39:26 -739.914916 0.000246 BFGS: 204 09:39:27 -739.914916 0.000110 BFGS: 205 09:39:27 -739.914916 0.000074 BFGS: 206 09:39:28 -739.914916 0.000052 BFGS: 207 09:39:28 -739.914916 0.000044 BFGS: 208 09:39:29 -739.914916 0.000041 BFGS: 209 09:39:29 -739.914916 0.000044 BFGS: 210 09:39:29 -739.914916 0.000030 BFGS: 211 09:39:29 -739.914916 0.000017 BFGS: 212 09:39:30 -739.914916 0.000010 BFGS: 213 09:39:30 -739.914916 0.000008 BFGS: 214 09:39:30 -739.914916 0.000005 BFGS: 215 09:39:30 -739.914916 0.000005 BFGS: 216 09:39:31 -739.914916 0.000005 BFGS: 217 09:39:31 -739.914916 0.000006 BFGS: 218 09:39:31 -739.914916 0.000004 BFGS: 219 09:39:31 -739.914916 0.000002 BFGS: 220 09:39:31 -739.914916 0.000001 BFGS: 221 09:39:31 -739.914916 0.000001 BFGS: 222 09:39:31 -739.914916 0.000001 BFGS: 223 09:39:32 -739.914916 0.000001 BFGS: 224 09:39:32 -739.914916 0.000001 BFGS: 225 09:39:32 -739.914916 0.000001 BFGS: 226 09:39:33 -739.914916 0.000000 BFGS: 227 09:39:33 -739.914916 0.000000 BFGS: 228 09:39:33 -739.914916 0.000000 BFGS: 229 09:39:33 -739.914916 0.000000 BFGS: 230 09:39:34 -739.914916 0.000000 BFGS: 231 09:39:35 -739.914916 0.000000 Minimization converged after 231 steps. Maximum force component: 8.566133210749505e-09 eV/Angstrom Maximum stress component: 2.9519610643726e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.03912029e-17 5.00388499e-01 2.50000000e-01] [5.00000000e-01 3.88499433e-04 2.50000000e-01] [0.00000000e+00 4.99611501e-01 7.50000000e-01] [5.00000000e-01 9.99611501e-01 7.50000000e-01] [3.07939369e-01 9.64151336e-01 5.89925072e-01] [6.92060631e-01 9.64151336e-01 9.10074928e-01] [8.07939369e-01 4.64151336e-01 5.89925072e-01] [1.92060631e-01 4.64151336e-01 9.10074928e-01] [6.92060631e-01 3.58486643e-02 4.10074928e-01] [3.07939369e-01 3.58486643e-02 8.99250720e-02] [1.92060631e-01 5.35848664e-01 4.10074928e-01] [8.07939369e-01 5.35848664e-01 8.99250720e-02] [1.44170687e-01 6.55925872e-02 7.96298239e-01] [8.55829313e-01 6.55925872e-02 7.03701761e-01] [6.44170687e-01 5.65592587e-01 7.96298239e-01] [3.55829313e-01 5.65592587e-01 7.03701761e-01] [8.55829313e-01 9.34407413e-01 2.03701761e-01] [1.44170687e-01 9.34407413e-01 2.96298239e-01] [3.55829313e-01 4.34407413e-01 2.03701761e-01] [6.44170687e-01 4.34407413e-01 2.96298239e-01] [1.45684785e-01 9.31404664e-01 6.69846693e-01] [8.54315215e-01 9.31404664e-01 8.30153307e-01] [6.45684785e-01 4.31404664e-01 6.69846693e-01] [3.54315215e-01 4.31404664e-01 8.30153307e-01] [8.54315215e-01 6.85953361e-02 3.30153307e-01] [1.45684785e-01 6.85953361e-02 1.69846693e-01] [3.54315215e-01 5.68595336e-01 3.30153307e-01] [6.45684785e-01 5.68595336e-01 1.69846693e-01] [9.09196126e-02 9.57592518e-01 4.92234377e-01] [9.09080387e-01 9.57592518e-01 7.76562323e-03] [5.90919613e-01 4.57592518e-01 4.92234377e-01] [4.09080387e-01 4.57592518e-01 7.76562323e-03] [9.09080387e-01 4.24074823e-02 5.07765623e-01] [9.09196126e-02 4.24074823e-02 9.92234377e-01] [4.09080387e-01 5.42407482e-01 5.07765623e-01] [5.90919613e-01 5.42407482e-01 9.92234377e-01] [6.06499572e-01 3.16054097e-01 8.02475008e-01] [3.93500428e-01 3.16054097e-01 6.97524992e-01] [1.06499572e-01 8.16054097e-01 8.02475008e-01] [8.93500428e-01 8.16054097e-01 6.97524992e-01] [3.93500428e-01 6.83945903e-01 1.97524992e-01] [6.06499572e-01 6.83945903e-01 3.02475008e-01] [8.93500428e-01 1.83945903e-01 1.97524992e-01] [1.06499572e-01 1.83945903e-01 3.02475008e-01] [5.39210849e-01 2.47235644e-01 6.81180597e-01] [4.60789151e-01 2.47235644e-01 8.18819403e-01] [3.92108488e-02 7.47235644e-01 6.81180597e-01] [9.60789151e-01 7.47235644e-01 8.18819403e-01] [4.60789151e-01 7.52764356e-01 3.18819403e-01] [5.39210849e-01 7.52764356e-01 1.81180597e-01] [9.60789151e-01 2.52764356e-01 3.18819403e-01] [3.92108488e-02 2.52764356e-01 1.81180597e-01] [7.75416082e-01 1.26550291e-01 6.42810071e-01] [2.24583918e-01 1.26550291e-01 8.57189929e-01] [2.75416082e-01 6.26550291e-01 6.42810071e-01] [7.24583918e-01 6.26550291e-01 8.57189929e-01] [2.24583918e-01 8.73449709e-01 3.57189929e-01] [7.75416082e-01 8.73449709e-01 1.42810071e-01] [7.24583918e-01 3.73449709e-01 3.57189929e-01] [2.75416082e-01 3.73449709e-01 1.42810071e-01] [2.55945427e-01 7.66182183e-01 7.53016348e-01] [7.44054573e-01 7.66182183e-01 7.46983652e-01] [7.55945427e-01 2.66182183e-01 7.53016348e-01] [2.44054573e-01 2.66182183e-01 7.46983652e-01] [7.44054573e-01 2.33817817e-01 2.46983652e-01] [2.55945427e-01 2.33817817e-01 2.53016348e-01] [2.44054573e-01 7.33817817e-01 2.46983652e-01] [7.55945427e-01 7.33817817e-01 2.53016348e-01] [6.76043013e-01 2.29707066e-01 8.84387989e-01] [3.23956987e-01 2.29707066e-01 6.15612011e-01] [1.76043013e-01 7.29707066e-01 8.84387989e-01] [8.23956987e-01 7.29707066e-01 6.15612011e-01] [3.23956987e-01 7.70292934e-01 1.15612011e-01] [6.76043013e-01 7.70292934e-01 3.84387989e-01] [8.23956987e-01 2.70292934e-01 1.15612011e-01] [1.76043013e-01 2.70292934e-01 3.84387989e-01] [6.95226893e-01 9.29428004e-02 7.70334191e-01] [3.04773107e-01 9.29428004e-02 7.29665809e-01] [1.95226893e-01 5.92942800e-01 7.70334191e-01] [8.04773107e-01 5.92942800e-01 7.29665809e-01] [3.04773107e-01 9.07057200e-01 2.29665809e-01] [6.95226893e-01 9.07057200e-01 2.70334191e-01] [8.04773107e-01 4.07057200e-01 2.29665809e-01] [1.95226893e-01 4.07057200e-01 2.70334191e-01] [5.50591024e-01 9.70361989e-02 5.98534132e-01] [4.49408976e-01 9.70361989e-02 9.01465868e-01] [5.05910243e-02 5.97036199e-01 5.98534132e-01] [9.49408976e-01 5.97036199e-01 9.01465868e-01] [4.49408976e-01 9.02963801e-01 4.01465868e-01] [5.50591024e-01 9.02963801e-01 9.85341316e-02] [9.49408976e-01 4.02963801e-01 4.01465868e-01] [5.05910243e-02 4.02963801e-01 9.85341316e-02] [2.30661592e-01 8.76480470e-01 5.93909770e-01] [7.69338408e-01 8.76480470e-01 9.06090230e-01] [7.30661592e-01 3.76480470e-01 5.93909770e-01] [2.69338408e-01 3.76480470e-01 9.06090230e-01] [7.69338408e-01 1.23519530e-01 4.06090230e-01] [2.30661592e-01 1.23519530e-01 9.39097705e-02] [2.69338408e-01 6.23519530e-01 4.06090230e-01] [7.30661592e-01 6.23519530e-01 9.39097705e-02] [5.37125948e-01 7.43349852e-01 8.09373021e-01] [4.62874052e-01 7.43349852e-01 6.90626979e-01] [3.71259476e-02 2.43349852e-01 8.09373021e-01] [9.62874052e-01 2.43349852e-01 6.90626979e-01] [4.62874052e-01 2.56650148e-01 1.90626979e-01] [5.37125948e-01 2.56650148e-01 3.09373021e-01] [9.62874052e-01 7.56650148e-01 1.90626979e-01] [3.71259476e-02 7.56650148e-01 3.09373021e-01] [4.75827535e-01 6.55189894e-01 4.98131701e-01] [5.24172465e-01 6.55189894e-01 1.86829894e-03] [9.75827535e-01 1.55189894e-01 4.98131701e-01] [2.41724649e-02 1.55189894e-01 1.86829894e-03] [5.24172465e-01 3.44810106e-01 5.01868299e-01] [4.75827535e-01 3.44810106e-01 9.98131701e-01] [2.41724649e-02 8.44810106e-01 5.01868299e-01] [9.75827535e-01 8.44810106e-01 9.98131701e-01] [6.04514326e-01 6.77521344e-01 6.75779472e-01] [3.95485674e-01 6.77521344e-01 8.24220528e-01] [1.04514326e-01 1.77521344e-01 6.75779472e-01] [8.95485674e-01 1.77521344e-01 8.24220528e-01] [3.95485674e-01 3.22478656e-01 3.24220528e-01] [6.04514326e-01 3.22478656e-01 1.75779472e-01] [8.95485674e-01 8.22478656e-01 3.24220528e-01] [1.04514326e-01 8.22478656e-01 1.75779472e-01] [5.66107517e-01 6.12511649e-01 4.91095886e-01] [4.33892483e-01 6.12511649e-01 8.90411390e-03] [6.61075169e-02 1.12511649e-01 4.91095886e-01] [9.33892483e-01 1.12511649e-01 8.90411390e-03] [4.33892483e-01 3.87488351e-01 5.08904114e-01] [5.66107517e-01 3.87488351e-01 9.91095886e-01] [9.33892483e-01 8.87488351e-01 5.08904114e-01] [6.61075169e-02 8.87488351e-01 9.91095886e-01] [4.45990646e-01 8.95328208e-01 6.41964071e-01] [5.54009354e-01 8.95328208e-01 8.58035929e-01] [9.45990646e-01 3.95328208e-01 6.41964071e-01] [5.40093540e-02 3.95328208e-01 8.58035929e-01] [5.54009354e-01 1.04671792e-01 3.58035929e-01] [4.45990646e-01 1.04671792e-01 1.41964071e-01] [5.40093540e-02 6.04671792e-01 3.58035929e-01] [9.45990646e-01 6.04671792e-01 1.41964071e-01] [6.68284023e-01 7.88613845e-01 6.22758630e-01] [3.31715977e-01 7.88613845e-01 8.77241370e-01] [1.68284023e-01 2.88613845e-01 6.22758630e-01] [8.31715977e-01 2.88613845e-01 8.77241370e-01] [3.31715977e-01 2.11386155e-01 3.77241370e-01] [6.68284023e-01 2.11386155e-01 1.22758630e-01] [8.31715977e-01 7.11386155e-01 3.77241370e-01] [1.68284023e-01 7.11386155e-01 1.22758630e-01] [6.36801427e-01 9.16577109e-01 7.44037695e-01] [3.63198573e-01 9.16577109e-01 7.55962305e-01] [1.36801427e-01 4.16577109e-01 7.44037695e-01] [8.63198573e-01 4.16577109e-01 7.55962305e-01] [3.63198573e-01 8.34228914e-02 2.55962305e-01] [6.36801427e-01 8.34228914e-02 2.44037695e-01] [8.63198573e-01 5.83422891e-01 2.55962305e-01] [1.36801427e-01 5.83422891e-01 2.44037695e-01] [6.37872803e-01 4.67696149e-02 6.08870372e-01] [3.62127197e-01 4.67696149e-02 8.91129628e-01] [1.37872803e-01 5.46769615e-01 6.08870372e-01] [8.62127197e-01 5.46769615e-01 8.91129628e-01] [3.62127197e-01 9.53230385e-01 3.91129628e-01] [6.37872803e-01 9.53230385e-01 1.08870372e-01] [8.62127197e-01 4.53230385e-01 3.91129628e-01] [1.37872803e-01 4.53230385e-01 1.08870372e-01]] cellpar = Cell([[25.57361915054479, -1.9372629405668293e-19, -0.0989415016654175], [-1.1377441106297057e-19, 14.898065412272885, -2.8092280019554528e-18], [0.711496817032497, -1.8261007893743996e-18, 10.044008211338568]]) forces = [[-1.72830732e-29 1.60269656e-09 -3.02190199e-28] [-1.72830732e-29 1.60269656e-09 -3.02190199e-28] [ 1.72830732e-29 -1.60269656e-09 3.02190199e-28] [ 1.60221965e-29 -1.60269656e-09 3.02195077e-28] [-1.87262475e-09 -7.68850641e-10 7.41678612e-10] [ 1.87262475e-09 -7.68850641e-10 -7.41678612e-10] [-1.87262475e-09 -7.68850641e-10 7.41678612e-10] [ 1.87262475e-09 -7.68850641e-10 -7.41678612e-10] [ 1.87262475e-09 7.68850641e-10 -7.41678612e-10] [-1.87262475e-09 7.68850641e-10 7.41678612e-10] [ 1.87262475e-09 7.68850641e-10 -7.41678612e-10] [-1.87262475e-09 7.68850641e-10 7.41678612e-10] [-1.37595739e-09 1.55848444e-09 -4.10195215e-10] [ 1.37595739e-09 1.55848444e-09 4.10195215e-10] [-1.37595739e-09 1.55848444e-09 -4.10195215e-10] [ 1.37595739e-09 1.55848444e-09 4.10195215e-10] [ 1.37595739e-09 -1.55848444e-09 4.10195215e-10] [-1.37595739e-09 -1.55848444e-09 -4.10195215e-10] [ 1.37595739e-09 -1.55848444e-09 4.10195215e-10] [-1.37595739e-09 -1.55848444e-09 -4.10195215e-10] [ 4.82810039e-10 -3.58704017e-09 -8.56613321e-09] [-4.82810039e-10 -3.58704017e-09 8.56613321e-09] [ 4.82810039e-10 -3.58704017e-09 -8.56613321e-09] [-4.82810039e-10 -3.58704017e-09 8.56613321e-09] [-4.82810039e-10 3.58704017e-09 8.56613321e-09] [ 4.82810039e-10 3.58704017e-09 -8.56613321e-09] [-4.82810039e-10 3.58704017e-09 8.56613321e-09] [ 4.82810039e-10 3.58704017e-09 -8.56613321e-09] [ 9.59557113e-10 3.30706595e-09 6.79166789e-09] [-9.59557113e-10 3.30706595e-09 -6.79166789e-09] [ 9.59557113e-10 3.30706595e-09 6.79166789e-09] [-9.59557113e-10 3.30706595e-09 -6.79166789e-09] [-9.59557113e-10 -3.30706595e-09 -6.79166789e-09] [ 9.59557113e-10 -3.30706595e-09 6.79166789e-09] [-9.59557113e-10 -3.30706595e-09 -6.79166789e-09] [ 9.59557113e-10 -3.30706595e-09 6.79166789e-09] [ 1.44782547e-09 -5.48256486e-11 -2.44799121e-09] [-1.44782547e-09 -5.48256486e-11 2.44799121e-09] [ 1.44782547e-09 -5.48256486e-11 -2.44799121e-09] [-1.44782547e-09 -5.48256486e-11 2.44799121e-09] [-1.44782547e-09 5.48256486e-11 2.44799121e-09] [ 1.44782547e-09 5.48256486e-11 -2.44799121e-09] [-1.44782547e-09 5.48256486e-11 2.44799121e-09] [ 1.44782547e-09 5.48256486e-11 -2.44799121e-09] [-3.37795631e-09 -4.08018362e-09 1.22823570e-09] [ 3.37795631e-09 -4.08018362e-09 -1.22823570e-09] [-3.37795631e-09 -4.08018362e-09 1.22823570e-09] [ 3.37795631e-09 -4.08018362e-09 -1.22823570e-09] [ 3.37795631e-09 4.08018362e-09 -1.22823570e-09] [-3.37795631e-09 4.08018362e-09 1.22823570e-09] [ 3.37795631e-09 4.08018362e-09 -1.22823570e-09] [-3.37795631e-09 4.08018362e-09 1.22823570e-09] [-3.88260444e-09 -3.83253815e-09 -4.48549979e-09] [ 3.88260444e-09 -3.83253815e-09 4.48549979e-09] [-3.88260444e-09 -3.83253815e-09 -4.48549979e-09] [ 3.88260444e-09 -3.83253815e-09 4.48549979e-09] [ 3.88260444e-09 3.83253815e-09 4.48549979e-09] [-3.88260444e-09 3.83253815e-09 -4.48549979e-09] [ 3.88260444e-09 3.83253815e-09 4.48549979e-09] [-3.88260444e-09 3.83253815e-09 -4.48549979e-09] [-2.33978547e-09 6.56531923e-09 2.32390513e-09] [ 2.33978547e-09 6.56531923e-09 -2.32390513e-09] [-2.33978547e-09 6.56531923e-09 2.32390513e-09] [ 2.33978547e-09 6.56531923e-09 -2.32390513e-09] [ 2.33978547e-09 -6.56531923e-09 -2.32390513e-09] [-2.33978547e-09 -6.56531923e-09 2.32390513e-09] [ 2.33978547e-09 -6.56531923e-09 -2.32390513e-09] [-2.33978547e-09 -6.56531923e-09 2.32390513e-09] [ 2.88928290e-09 1.26821259e-09 -4.88851125e-09] [-2.88928290e-09 1.26821259e-09 4.88851125e-09] [ 2.88928290e-09 1.26821259e-09 -4.88851125e-09] [-2.88928290e-09 1.26821259e-09 4.88851125e-09] [-2.88928290e-09 -1.26821259e-09 4.88851125e-09] [ 2.88928290e-09 -1.26821259e-09 -4.88851125e-09] [-2.88928290e-09 -1.26821259e-09 4.88851125e-09] [ 2.88928290e-09 -1.26821259e-09 -4.88851125e-09] [ 3.72547417e-10 -1.03364796e-09 -3.04870817e-09] [-3.72547417e-10 -1.03364796e-09 3.04870817e-09] [ 3.72547417e-10 -1.03364796e-09 -3.04870817e-09] [-3.72547417e-10 -1.03364796e-09 3.04870817e-09] [-3.72547417e-10 1.03364796e-09 3.04870817e-09] [ 3.72547417e-10 1.03364796e-09 -3.04870817e-09] [-3.72547417e-10 1.03364796e-09 3.04870817e-09] [ 3.72547417e-10 1.03364796e-09 -3.04870817e-09] [ 2.27634181e-09 2.24780851e-09 2.97256408e-09] [-2.27634181e-09 2.24780851e-09 -2.97256408e-09] [ 2.27634181e-09 2.24780851e-09 2.97256408e-09] [-2.27634181e-09 2.24780851e-09 -2.97256408e-09] [-2.27634181e-09 -2.24780851e-09 -2.97256408e-09] [ 2.27634181e-09 -2.24780851e-09 2.97256408e-09] [-2.27634181e-09 -2.24780851e-09 -2.97256408e-09] [ 2.27634181e-09 -2.24780851e-09 2.97256408e-09] [-3.10545783e-09 -1.83830462e-09 1.83285317e-09] [ 3.10545783e-09 -1.83830462e-09 -1.83285317e-09] [-3.10545783e-09 -1.83830462e-09 1.83285317e-09] [ 3.10545783e-09 -1.83830462e-09 -1.83285317e-09] [ 3.10545783e-09 1.83830462e-09 -1.83285317e-09] [-3.10545783e-09 1.83830462e-09 1.83285317e-09] [ 3.10545783e-09 1.83830462e-09 -1.83285317e-09] [-3.10545783e-09 1.83830462e-09 1.83285317e-09] [-7.49177329e-12 1.60996000e-09 -6.27088414e-09] [ 7.49177329e-12 1.60996000e-09 6.27088414e-09] [-7.49177329e-12 1.60996000e-09 -6.27088414e-09] [ 7.49177329e-12 1.60996000e-09 6.27088414e-09] [ 7.49177329e-12 -1.60996000e-09 6.27088414e-09] [-7.49177329e-12 -1.60996000e-09 -6.27088414e-09] [ 7.49177329e-12 -1.60996000e-09 6.27088414e-09] [-7.49177329e-12 -1.60996000e-09 -6.27088414e-09] [-2.01770096e-09 -2.07021184e-09 -1.87533470e-09] [ 2.01770096e-09 -2.07021184e-09 1.87533470e-09] [-2.01770096e-09 -2.07021184e-09 -1.87533470e-09] [ 2.01770096e-09 -2.07021184e-09 1.87533470e-09] [ 2.01770096e-09 2.07021184e-09 1.87533470e-09] [-2.01770096e-09 2.07021184e-09 -1.87533470e-09] [ 2.01770096e-09 2.07021184e-09 1.87533470e-09] [-2.01770096e-09 2.07021184e-09 -1.87533470e-09] [-3.36553891e-09 1.22134364e-09 -4.39421276e-09] [ 3.36553891e-09 1.22134364e-09 4.39421276e-09] [-3.36553891e-09 1.22134364e-09 -4.39421276e-09] [ 3.36553891e-09 1.22134364e-09 4.39421276e-09] [ 3.36553891e-09 -1.22134364e-09 4.39421276e-09] [-3.36553891e-09 -1.22134364e-09 -4.39421276e-09] [ 3.36553891e-09 -1.22134364e-09 4.39421276e-09] [-3.36553891e-09 -1.22134364e-09 -4.39421276e-09] [ 3.40761731e-09 -2.41526011e-09 5.31227323e-09] [-3.40761731e-09 -2.41526011e-09 -5.31227323e-09] [ 3.40761731e-09 -2.41526011e-09 5.31227323e-09] [-3.40761731e-09 -2.41526011e-09 -5.31227323e-09] [-3.40761731e-09 2.41526011e-09 -5.31227323e-09] [ 3.40761731e-09 2.41526011e-09 5.31227323e-09] [-3.40761731e-09 2.41526011e-09 -5.31227323e-09] [ 3.40761731e-09 2.41526011e-09 5.31227323e-09] [-1.23551605e-09 2.51614897e-10 3.31914804e-09] [ 1.23551605e-09 2.51614897e-10 -3.31914804e-09] [-1.23551605e-09 2.51614897e-10 3.31914804e-09] [ 1.23551605e-09 2.51614897e-10 -3.31914804e-09] [ 1.23551605e-09 -2.51614897e-10 -3.31914804e-09] [-1.23551605e-09 -2.51614897e-10 3.31914804e-09] [ 1.23551605e-09 -2.51614897e-10 -3.31914804e-09] [-1.23551605e-09 -2.51614897e-10 3.31914804e-09] [-8.24111996e-10 -1.37884246e-09 5.38634988e-09] [ 8.24111996e-10 -1.37884246e-09 -5.38634988e-09] [-8.24111996e-10 -1.37884246e-09 5.38634988e-09] [ 8.24111996e-10 -1.37884246e-09 -5.38634988e-09] [ 8.24111996e-10 1.37884246e-09 -5.38634988e-09] [-8.24111996e-10 1.37884246e-09 5.38634988e-09] [ 8.24111996e-10 1.37884246e-09 -5.38634988e-09] [-8.24111996e-10 1.37884246e-09 5.38634988e-09] [-2.16478560e-09 3.58496130e-10 -9.20655039e-10] [ 2.16478560e-09 3.58496130e-10 9.20655039e-10] [-2.16478560e-09 3.58496130e-10 -9.20655039e-10] [ 2.16478560e-09 3.58496130e-10 9.20655039e-10] [ 2.16478560e-09 -3.58496130e-10 9.20655039e-10] [-2.16478560e-09 -3.58496130e-10 -9.20655039e-10] [ 2.16478560e-09 -3.58496130e-10 9.20655039e-10] [-2.16478560e-09 -3.58496130e-10 -9.20655039e-10] [-2.39363921e-09 -5.45387584e-10 4.23346524e-09] [ 2.39363921e-09 -5.45387584e-10 -4.23346524e-09] [-2.39363921e-09 -5.45387584e-10 4.23346524e-09] [ 2.39363921e-09 -5.45387584e-10 -4.23346524e-09] [ 2.39363921e-09 5.45387584e-10 -4.23346524e-09] [-2.39363921e-09 5.45387584e-10 4.23346524e-09] [ 2.39363921e-09 5.45387584e-10 -4.23346524e-09] [-2.39363921e-09 5.45387584e-10 4.23346524e-09]] stress = [ 2.52836914e-11 -2.95196106e-11 -2.40821892e-11 6.05971411e-32 8.32785141e-12 2.69656115e-31] energy per atom = -4.511676317574771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0