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: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_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 10:56:56 -872.410551 0.357712 BFGS: 1 10:58:39 -872.506705 0.307880 BFGS: 2 11:00:46 -872.766902 0.172201 BFGS: 3 11:02:21 -872.783828 0.150817 BFGS: 4 11:04:16 -872.868280 0.113267 BFGS: 5 11:06:45 -872.878499 0.112793 BFGS: 6 11:08:30 -872.914160 0.110199 BFGS: 7 11:10:17 -872.935587 0.103098 BFGS: 8 11:11:57 -872.954423 0.105857 BFGS: 9 11:13:28 -872.968263 0.110124 BFGS: 10 11:15:13 -872.987317 0.117176 BFGS: 11 11:16:37 -873.007503 0.124846 BFGS: 12 11:18:03 -873.024710 0.130268 BFGS: 13 11:19:25 -873.038173 0.131690 BFGS: 14 11:20:33 -873.052673 0.129990 BFGS: 15 11:21:40 -873.069347 0.125591 BFGS: 16 11:22:51 -873.084464 0.120428 BFGS: 17 11:24:02 -873.094779 0.117277 BFGS: 18 11:25:15 -873.102106 0.115964 BFGS: 19 11:26:24 -873.109309 0.114910 BFGS: 20 11:27:44 -873.115853 0.113512 BFGS: 21 11:29:02 -873.120675 0.111786 BFGS: 22 11:30:23 -873.124832 0.109769 BFGS: 23 11:31:35 -873.129814 0.106970 BFGS: 24 11:32:38 -873.135716 0.103297 BFGS: 25 11:33:40 -873.141047 0.099604 BFGS: 26 11:34:35 -873.145065 0.096540 BFGS: 27 11:35:33 -873.148954 0.093166 BFGS: 28 11:36:32 -873.154175 0.087838 BFGS: 29 11:37:28 -873.160544 0.080321 BFGS: 30 11:38:24 -873.166799 0.072653 BFGS: 31 11:39:19 -873.172678 0.076491 BFGS: 32 11:40:29 -873.179036 0.063962 BFGS: 33 11:41:28 -873.185798 0.057131 BFGS: 34 11:42:20 -873.191511 0.055528 BFGS: 35 11:43:15 -873.195514 0.061271 BFGS: 36 11:44:13 -873.198718 0.057140 BFGS: 37 11:45:05 -873.202057 0.053096 BFGS: 38 11:45:55 -873.205352 0.051668 BFGS: 39 11:46:48 -873.208150 0.051192 BFGS: 40 11:47:42 -873.210790 0.051642 BFGS: 41 11:48:37 -873.213909 0.052985 BFGS: 42 11:49:34 -873.217376 0.054810 BFGS: 43 11:50:30 -873.220242 0.056251 BFGS: 44 11:51:24 -873.222232 0.056667 BFGS: 45 11:52:17 -873.224104 0.056632 BFGS: 46 11:53:10 -873.226543 0.056359 BFGS: 47 11:54:02 -873.229293 0.056259 BFGS: 48 11:54:53 -873.231651 0.056302 BFGS: 49 11:55:43 -873.233591 0.056496 BFGS: 50 11:56:30 -873.235715 0.056462 BFGS: 51 11:57:17 -873.238350 0.056153 BFGS: 52 11:58:02 -873.240935 0.055278 BFGS: 53 11:58:51 -873.242927 0.054337 BFGS: 54 11:59:41 -873.244626 0.053423 BFGS: 55 12:00:29 -873.246642 0.052685 BFGS: 56 12:01:18 -873.248923 0.052151 BFGS: 57 12:02:05 -873.250924 0.052068 BFGS: 58 12:02:49 -873.252567 0.052061 BFGS: 59 12:03:34 -873.254403 0.051863 BFGS: 60 12:04:20 -873.256899 0.050965 BFGS: 61 12:05:07 -873.259657 0.049150 BFGS: 62 12:05:58 -873.261870 0.046796 BFGS: 63 12:06:46 -873.263373 0.044829 BFGS: 64 12:07:37 -873.264945 0.042831 BFGS: 65 12:08:27 -873.266991 0.040452 BFGS: 66 12:09:16 -873.269174 0.038103 BFGS: 67 12:10:07 -873.271152 0.038693 BFGS: 68 12:10:54 -873.273004 0.037049 BFGS: 69 12:11:45 -873.275027 0.032122 BFGS: 70 12:12:34 -873.277093 0.029423 BFGS: 71 12:13:23 -873.278951 0.027181 BFGS: 72 12:14:12 -873.280010 0.025754 BFGS: 73 12:15:00 -873.281008 0.024445 BFGS: 74 12:15:48 -873.282087 0.023470 BFGS: 75 12:16:38 -873.283194 0.023041 BFGS: 76 12:17:33 -873.284023 0.023171 BFGS: 77 12:18:27 -873.284650 0.023348 BFGS: 78 12:19:18 -873.285267 0.023221 BFGS: 79 12:20:06 -873.285892 0.022596 BFGS: 80 12:20:56 -873.286367 0.021664 BFGS: 81 12:21:46 -873.286690 0.020831 BFGS: 82 12:22:38 -873.287008 0.020111 BFGS: 83 12:23:27 -873.287446 0.019401 BFGS: 84 12:24:15 -873.287960 0.018926 BFGS: 85 12:25:02 -873.288393 0.018884 BFGS: 86 12:25:51 -873.288686 0.019070 BFGS: 87 12:26:37 -873.288920 0.019194 BFGS: 88 12:27:24 -873.289145 0.019106 BFGS: 89 12:28:13 -873.289334 0.018766 BFGS: 90 12:29:06 -873.289479 0.018310 BFGS: 91 12:29:56 -873.289616 0.017843 BFGS: 92 12:30:43 -873.289781 0.017372 BFGS: 93 12:31:30 -873.289962 0.016994 BFGS: 94 12:32:17 -873.290124 0.016776 BFGS: 95 12:33:05 -873.290258 0.016611 BFGS: 96 12:33:51 -873.290384 0.016325 BFGS: 97 12:34:40 -873.290502 0.015823 BFGS: 98 12:35:31 -873.290590 0.015223 BFGS: 99 12:36:19 -873.290650 0.014721 BFGS: 100 12:37:06 -873.290708 0.014289 BFGS: 101 12:37:56 -873.290791 0.013795 BFGS: 102 12:38:44 -873.290907 0.013218 BFGS: 103 12:39:34 -873.291042 0.012628 BFGS: 104 12:40:25 -873.291172 0.012080 BFGS: 105 12:41:16 -873.291294 0.011503 BFGS: 106 12:42:08 -873.291414 0.010766 BFGS: 107 12:43:04 -873.291525 0.009865 BFGS: 108 12:44:06 -873.291611 0.009038 BFGS: 109 12:44:59 -873.291671 0.008476 BFGS: 110 12:45:51 -873.291726 0.008118 BFGS: 111 12:46:45 -873.291787 0.007869 BFGS: 112 12:47:44 -873.291853 0.007714 BFGS: 113 12:48:41 -873.291915 0.007610 BFGS: 114 12:49:33 -873.291978 0.007460 BFGS: 115 12:50:29 -873.292054 0.007141 BFGS: 116 12:51:21 -873.292151 0.007297 BFGS: 117 12:52:18 -873.292249 0.006978 BFGS: 118 12:53:15 -873.292324 0.005440 BFGS: 119 12:54:13 -873.292378 0.005674 BFGS: 120 12:55:08 -873.292426 0.005890 BFGS: 121 12:56:08 -873.292475 0.005850 BFGS: 122 12:56:59 -873.292517 0.005600 BFGS: 123 12:57:50 -873.292552 0.005342 BFGS: 124 12:58:56 -873.292585 0.005223 BFGS: 125 12:59:46 -873.292620 0.005326 BFGS: 126 13:00:50 -873.292652 0.005635 BFGS: 127 13:01:48 -873.292680 0.005986 BFGS: 128 13:02:49 -873.292709 0.006273 BFGS: 129 13:03:47 -873.292748 0.006439 BFGS: 130 13:04:46 -873.292794 0.006370 BFGS: 131 13:11:46 -873.292833 0.006086 BFGS: 132 13:22:26 -873.292860 0.005804 BFGS: 133 13:23:20 -873.292884 0.005627 BFGS: 134 13:24:12 -873.292917 0.005570 BFGS: 135 13:25:10 -873.292956 0.005736 BFGS: 136 13:26:03 -873.292991 0.005972 BFGS: 137 13:26:57 -873.293018 0.006181 BFGS: 138 13:27:54 -873.293043 0.006306 BFGS: 139 13:28:48 -873.293069 0.006301 BFGS: 140 13:29:43 -873.293094 0.006171 BFGS: 141 13:30:36 -873.293117 0.006087 BFGS: 142 13:31:35 -873.293145 0.006025 BFGS: 143 13:32:28 -873.293187 0.005965 BFGS: 144 13:33:16 -873.293243 0.005943 BFGS: 145 13:34:06 -873.293301 0.005880 BFGS: 146 13:34:53 -873.293353 0.005844 BFGS: 147 13:35:43 -873.293405 0.005778 BFGS: 148 13:36:32 -873.293467 0.005653 BFGS: 149 13:37:25 -873.293535 0.005779 BFGS: 150 13:38:19 -873.293592 0.005978 BFGS: 151 13:39:07 -873.293640 0.006696 BFGS: 152 13:39:53 -873.293701 0.007647 BFGS: 153 13:40:42 -873.293801 0.007503 BFGS: 154 13:41:33 -873.293945 0.007927 BFGS: 155 13:42:22 -873.294091 0.008115 BFGS: 156 13:43:11 -873.294199 0.006548 BFGS: 157 13:44:01 -873.294280 0.005860 BFGS: 158 13:44:46 -873.294356 0.004471 BFGS: 159 13:45:36 -873.294429 0.006188 BFGS: 160 13:46:36 -873.294487 0.006529 BFGS: 161 13:47:33 -873.294541 0.006254 BFGS: 162 13:48:21 -873.294611 0.006151 BFGS: 163 13:49:11 -873.294695 0.004942 BFGS: 164 13:50:05 -873.294760 0.003681 BFGS: 165 13:50:58 -873.294790 0.002919 BFGS: 166 13:51:48 -873.294803 0.002417 BFGS: 167 13:52:30 -873.294814 0.002065 BFGS: 168 13:53:15 -873.294826 0.002267 BFGS: 169 13:54:04 -873.294835 0.002047 BFGS: 170 13:54:53 -873.294843 0.002183 BFGS: 171 13:55:43 -873.294852 0.001814 BFGS: 172 13:56:33 -873.294863 0.001824 BFGS: 173 13:57:24 -873.294873 0.001748 BFGS: 174 13:58:15 -873.294879 0.001636 BFGS: 175 13:58:59 -873.294884 0.001494 BFGS: 176 13:59:47 -873.294889 0.001263 BFGS: 177 14:00:34 -873.294893 0.001240 BFGS: 178 14:01:22 -873.294896 0.001031 BFGS: 179 14:02:10 -873.294897 0.001043 BFGS: 180 14:03:02 -873.294899 0.000909 BFGS: 181 14:03:52 -873.294901 0.000839 BFGS: 182 14:04:42 -873.294903 0.001273 BFGS: 183 14:05:30 -873.294905 0.001424 BFGS: 184 14:06:21 -873.294907 0.001357 BFGS: 185 14:07:11 -873.294910 0.001421 BFGS: 186 14:08:02 -873.294913 0.000969 BFGS: 187 14:08:48 -873.294914 0.000777 BFGS: 188 14:09:37 -873.294914 0.000624 BFGS: 189 14:10:28 -873.294915 0.000537 BFGS: 190 14:11:18 -873.294915 0.000383 BFGS: 191 14:12:09 -873.294916 0.000455 BFGS: 192 14:12:59 -873.294916 0.000456 BFGS: 193 14:13:49 -873.294916 0.000396 BFGS: 194 14:14:36 -873.294917 0.000356 BFGS: 195 14:15:26 -873.294917 0.000284 BFGS: 196 14:16:12 -873.294917 0.000280 BFGS: 197 14:16:59 -873.294917 0.000278 BFGS: 198 14:17:46 -873.294917 0.000276 BFGS: 199 14:18:32 -873.294918 0.000274 BFGS: 200 14:19:16 -873.294918 0.000271 BFGS: 201 14:20:05 -873.294918 0.000269 BFGS: 202 14:21:00 -873.294918 0.000267 BFGS: 203 14:21:48 -873.294918 0.000265 BFGS: 204 14:22:37 -873.294918 0.000263 BFGS: 205 14:23:26 -873.294918 0.000263 BFGS: 206 14:24:10 -873.294918 0.000263 BFGS: 207 14:25:06 -873.294918 0.000263 BFGS: 208 14:25:55 -873.294918 0.000260 BFGS: 209 14:26:54 -873.294918 0.000256 BFGS: 210 14:27:58 -873.294918 0.000249 BFGS: 211 14:29:03 -873.294918 0.000243 BFGS: 212 14:30:02 -873.294918 0.000236 BFGS: 213 14:30:52 -873.294918 0.000231 BFGS: 214 14:31:39 -873.294918 0.000228 BFGS: 215 14:32:28 -873.294918 0.000227 BFGS: 216 14:33:16 -873.294918 0.000228 BFGS: 217 14:34:06 -873.294918 0.000227 BFGS: 218 14:34:55 -873.294918 0.000223 BFGS: 219 14:35:45 -873.294918 0.000216 BFGS: 220 14:36:31 -873.294918 0.000205 BFGS: 221 14:37:20 -873.294918 0.000193 BFGS: 222 14:38:06 -873.294919 0.000176 BFGS: 223 14:38:55 -873.294919 0.000157 BFGS: 224 14:39:46 -873.294919 0.000189 BFGS: 225 14:40:37 -873.294919 0.000219 BFGS: 226 14:41:28 -873.294919 0.000210 BFGS: 227 14:42:16 -873.294919 0.000173 BFGS: 228 14:43:02 -873.294919 0.000168 BFGS: 229 14:43:52 -873.294919 0.000228 BFGS: 230 14:45:01 -873.294919 0.000255 BFGS: 231 14:46:23 -873.294919 0.000234 BFGS: 232 14:47:33 -873.294919 0.000152 BFGS: 233 14:48:29 -873.294919 0.000099 BFGS: 234 14:49:23 -873.294919 0.000084 BFGS: 235 14:50:20 -873.294919 0.000079 BFGS: 236 14:51:17 -873.294919 0.000075 BFGS: 237 14:52:20 -873.294919 0.000076 BFGS: 238 14:53:20 -873.294919 0.000076 BFGS: 239 14:54:20 -873.294919 0.000078 BFGS: 240 14:55:17 -873.294919 0.000061 BFGS: 241 14:56:12 -873.294919 0.000032 BFGS: 242 14:57:09 -873.294919 0.000023 BFGS: 243 14:58:04 -873.294919 0.000020 BFGS: 244 14:59:03 -873.294919 0.000016 BFGS: 245 15:00:01 -873.294919 0.000016 BFGS: 246 15:01:00 -873.294919 0.000016 BFGS: 247 15:01:57 -873.294919 0.000019 BFGS: 248 15:02:53 -873.294919 0.000020 BFGS: 249 15:03:53 -873.294919 0.000015 BFGS: 250 15:04:48 -873.294919 0.000010 BFGS: 251 15:05:49 -873.294919 0.000008 BFGS: 252 15:06:40 -873.294919 0.000006 BFGS: 253 15:07:27 -873.294919 0.000003 BFGS: 254 15:08:22 -873.294919 0.000003 BFGS: 255 15:09:22 -873.294919 0.000003 BFGS: 256 15:10:31 -873.294919 0.000004 BFGS: 257 15:11:36 -873.294919 0.000004 BFGS: 258 15:12:31 -873.294919 0.000003 BFGS: 259 15:13:27 -873.294919 0.000001 BFGS: 260 15:14:19 -873.294919 0.000001 BFGS: 261 15:15:22 -873.294919 0.000001 BFGS: 262 15:16:23 -873.294919 0.000001 BFGS: 263 15:17:27 -873.294919 0.000001 BFGS: 264 15:18:23 -873.294919 0.000001 BFGS: 265 15:19:18 -873.294919 0.000001 BFGS: 266 15:20:14 -873.294919 0.000000 BFGS: 267 15:21:08 -873.294919 0.000000 BFGS: 268 15:22:06 -873.294919 0.000000 BFGS: 269 15:23:03 -873.294919 0.000000 BFGS: 270 15:23:58 -873.294919 0.000000 BFGS: 271 15:24:56 -873.294919 0.000000 BFGS: 272 15:25:53 -873.294919 0.000000 BFGS: 273 15:26:48 -873.294919 0.000000 BFGS: 274 15:27:41 -873.294919 0.000000 BFGS: 275 15:28:37 -873.294919 0.000000 BFGS: 276 15:29:29 -873.294919 0.000000 BFGS: 277 15:30:21 -873.294919 0.000000 BFGS: 278 15:31:21 -873.294919 0.000000 BFGS: 279 15:32:21 -873.294919 0.000000 BFGS: 280 15:33:23 -873.294919 0.000000 BFGS: 281 15:34:22 -873.294919 0.000000 BFGS: 282 15:35:23 -873.294919 0.000000 BFGS: 283 15:36:20 -873.294919 0.000000 BFGS: 284 15:37:19 -873.294919 0.000000 BFGS: 285 15:38:20 -873.294919 0.000000 BFGS: 286 15:39:17 -873.294919 0.000000 BFGS: 287 15:40:32 -873.294919 0.000000 BFGS: 288 15:41:27 -873.294919 0.000000 BFGS: 289 15:42:11 -873.294919 0.000000 BFGS: 290 15:42:59 -873.294919 0.000000 BFGS: 291 15:43:44 -873.294919 0.000000 BFGS: 292 15:44:28 -873.294919 0.000000 BFGS: 293 15:45:14 -873.294919 0.000000 BFGS: 294 15:45:59 -873.294919 0.000000 BFGS: 295 15:46:44 -873.294919 0.000000 BFGS: 296 15:47:28 -873.294919 0.000000 BFGS: 297 15:48:13 -873.294919 0.000000 BFGS: 298 15:48:59 -873.294919 0.000000 BFGS: 299 15:49:43 -873.294919 0.000000 BFGS: 300 15:50:25 -873.294919 0.000000 BFGS: 301 15:51:10 -873.294919 0.000000 BFGS: 302 15:51:54 -873.294919 0.000000 BFGS: 303 15:52:36 -873.294919 0.000000 BFGS: 304 15:53:20 -873.294919 0.000000 BFGS: 305 15:54:06 -873.294919 0.000000 BFGS: 306 15:54:50 -873.294919 0.000000 BFGS: 307 15:55:31 -873.294919 0.000000 BFGS: 308 15:56:16 -873.294919 0.000000 BFGS: 309 15:56:59 -873.294919 0.000000 Minimization converged after 309 steps. Maximum force component: 9.105378686211325e-09 eV/Angstrom Maximum stress component: 2.7483944180979083e-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 = [[8.73857369e-18 5.00274360e-01 2.50000000e-01] [5.00000000e-01 2.74360213e-04 2.50000000e-01] [1.00000000e+00 4.99725640e-01 7.50000000e-01] [5.00000000e-01 9.99725640e-01 7.50000000e-01] [3.12532138e-01 9.63184197e-01 5.98223484e-01] [6.87467862e-01 9.63184197e-01 9.01776516e-01] [8.12532138e-01 4.63184197e-01 5.98223484e-01] [1.87467862e-01 4.63184197e-01 9.01776516e-01] [6.87467862e-01 3.68158028e-02 4.01776516e-01] [3.12532138e-01 3.68158028e-02 9.82234837e-02] [1.87467862e-01 5.36815803e-01 4.01776516e-01] [8.12532138e-01 5.36815803e-01 9.82234837e-02] [1.48245271e-01 6.71712694e-02 7.94155051e-01] [8.51754729e-01 6.71712694e-02 7.05844949e-01] [6.48245271e-01 5.67171269e-01 7.94155051e-01] [3.51754729e-01 5.67171269e-01 7.05844949e-01] [8.51754729e-01 9.32828731e-01 2.05844949e-01] [1.48245271e-01 9.32828731e-01 2.94155051e-01] [3.51754729e-01 4.32828731e-01 2.05844949e-01] [6.48245271e-01 4.32828731e-01 2.94155051e-01] [1.47994026e-01 9.32298652e-01 6.69130979e-01] [8.52005974e-01 9.32298652e-01 8.30869021e-01] [6.47994026e-01 4.32298652e-01 6.69130979e-01] [3.52005974e-01 4.32298652e-01 8.30869021e-01] [8.52005974e-01 6.77013484e-02 3.30869021e-01] [1.47994026e-01 6.77013484e-02 1.69130979e-01] [3.52005974e-01 5.67701348e-01 3.30869021e-01] [6.47994026e-01 5.67701348e-01 1.69130979e-01] [9.35369383e-02 9.57767177e-01 4.90965177e-01] [9.06463062e-01 9.57767177e-01 9.03482265e-03] [5.93536938e-01 4.57767177e-01 4.90965177e-01] [4.06463062e-01 4.57767177e-01 9.03482265e-03] [9.06463062e-01 4.22328226e-02 5.09034823e-01] [9.35369383e-02 4.22328226e-02 9.90965177e-01] [4.06463062e-01 5.42232823e-01 5.09034823e-01] [5.93536938e-01 5.42232823e-01 9.90965177e-01] [6.09358621e-01 3.15699073e-01 8.00618117e-01] [3.90641379e-01 3.15699073e-01 6.99381883e-01] [1.09358621e-01 8.15699073e-01 8.00618117e-01] [8.90641379e-01 8.15699073e-01 6.99381883e-01] [3.90641379e-01 6.84300927e-01 1.99381883e-01] [6.09358621e-01 6.84300927e-01 3.00618117e-01] [8.90641379e-01 1.84300927e-01 1.99381883e-01] [1.09358621e-01 1.84300927e-01 3.00618117e-01] [5.40043420e-01 2.47430583e-01 6.82891225e-01] [4.59956580e-01 2.47430583e-01 8.17108775e-01] [4.00434201e-02 7.47430583e-01 6.82891225e-01] [9.59956580e-01 7.47430583e-01 8.17108775e-01] [4.59956580e-01 7.52569417e-01 3.17108775e-01] [5.40043420e-01 7.52569417e-01 1.82891225e-01] [9.59956580e-01 2.52569417e-01 3.17108775e-01] [4.00434201e-02 2.52569417e-01 1.82891225e-01] [7.72794677e-01 1.39025965e-01 6.50656131e-01] [2.27205323e-01 1.39025965e-01 8.49343869e-01] [2.72794677e-01 6.39025965e-01 6.50656131e-01] [7.27205323e-01 6.39025965e-01 8.49343869e-01] [2.27205323e-01 8.60974035e-01 3.49343869e-01] [7.72794677e-01 8.60974035e-01 1.50656131e-01] [7.27205323e-01 3.60974035e-01 3.49343869e-01] [2.72794677e-01 3.60974035e-01 1.50656131e-01] [2.59124928e-01 7.78163744e-01 7.55257047e-01] [7.40875072e-01 7.78163744e-01 7.44742953e-01] [7.59124928e-01 2.78163744e-01 7.55257047e-01] [2.40875072e-01 2.78163744e-01 7.44742953e-01] [7.40875072e-01 2.21836256e-01 2.44742953e-01] [2.59124928e-01 2.21836256e-01 2.55257047e-01] [2.40875072e-01 7.21836256e-01 2.44742953e-01] [7.59124928e-01 7.21836256e-01 2.55257047e-01] [6.81298195e-01 2.27662364e-01 8.71501445e-01] [3.18701805e-01 2.27662364e-01 6.28498555e-01] [1.81298195e-01 7.27662364e-01 8.71501445e-01] [8.18701805e-01 7.27662364e-01 6.28498555e-01] [3.18701805e-01 7.72337636e-01 1.28498555e-01] [6.81298195e-01 7.72337636e-01 3.71501445e-01] [8.18701805e-01 2.72337636e-01 1.28498555e-01] [1.81298195e-01 2.72337636e-01 3.71501445e-01] [6.95093935e-01 9.00348943e-02 7.68182868e-01] [3.04906065e-01 9.00348943e-02 7.31817132e-01] [1.95093935e-01 5.90034894e-01 7.68182868e-01] [8.04906065e-01 5.90034894e-01 7.31817132e-01] [3.04906065e-01 9.09965106e-01 2.31817132e-01] [6.95093935e-01 9.09965106e-01 2.68182868e-01] [8.04906065e-01 4.09965106e-01 2.31817132e-01] [1.95093935e-01 4.09965106e-01 2.68182868e-01] [5.53677112e-01 9.72881421e-02 6.03819288e-01] [4.46322888e-01 9.72881421e-02 8.96180712e-01] [5.36771124e-02 5.97288142e-01 6.03819288e-01] [9.46322888e-01 5.97288142e-01 8.96180712e-01] [4.46322888e-01 9.02711858e-01 3.96180712e-01] [5.53677112e-01 9.02711858e-01 1.03819288e-01] [9.46322888e-01 4.02711858e-01 3.96180712e-01] [5.36771124e-02 4.02711858e-01 1.03819288e-01] [2.33867039e-01 8.82545755e-01 5.87825580e-01] [7.66132961e-01 8.82545755e-01 9.12174420e-01] [7.33867039e-01 3.82545755e-01 5.87825580e-01] [2.66132961e-01 3.82545755e-01 9.12174420e-01] [7.66132961e-01 1.17454245e-01 4.12174420e-01] [2.33867039e-01 1.17454245e-01 8.78255803e-02] [2.66132961e-01 6.17454245e-01 4.12174420e-01] [7.33867039e-01 6.17454245e-01 8.78255803e-02] [5.37365096e-01 7.43516154e-01 8.10442952e-01] [4.62634904e-01 7.43516154e-01 6.89557048e-01] [3.73650956e-02 2.43516154e-01 8.10442952e-01] [9.62634904e-01 2.43516154e-01 6.89557048e-01] [4.62634904e-01 2.56483846e-01 1.89557048e-01] [5.37365096e-01 2.56483846e-01 3.10442952e-01] [9.62634904e-01 7.56483846e-01 1.89557048e-01] [3.73650956e-02 7.56483846e-01 3.10442952e-01] [4.74764582e-01 6.55221350e-01 4.96604504e-01] [5.25235418e-01 6.55221350e-01 3.39549601e-03] [9.74764582e-01 1.55221350e-01 4.96604504e-01] [2.52354180e-02 1.55221350e-01 3.39549601e-03] [5.25235418e-01 3.44778650e-01 5.03395496e-01] [4.74764582e-01 3.44778650e-01 9.96604504e-01] [2.52354180e-02 8.44778650e-01 5.03395496e-01] [9.74764582e-01 8.44778650e-01 9.96604504e-01] [6.05700811e-01 6.77003235e-01 6.74807844e-01] [3.94299189e-01 6.77003235e-01 8.25192156e-01] [1.05700811e-01 1.77003235e-01 6.74807844e-01] [8.94299189e-01 1.77003235e-01 8.25192156e-01] [3.94299189e-01 3.22996765e-01 3.25192156e-01] [6.05700811e-01 3.22996765e-01 1.74807844e-01] [8.94299189e-01 8.22996765e-01 3.25192156e-01] [1.05700811e-01 8.22996765e-01 1.74807844e-01] [5.67158400e-01 6.12913694e-01 4.89419277e-01] [4.32841600e-01 6.12913694e-01 1.05807233e-02] [6.71583996e-02 1.12913694e-01 4.89419277e-01] [9.32841600e-01 1.12913694e-01 1.05807233e-02] [4.32841600e-01 3.87086306e-01 5.10580723e-01] [5.67158400e-01 3.87086306e-01 9.89419277e-01] [9.32841600e-01 8.87086306e-01 5.10580723e-01] [6.71583996e-02 8.87086306e-01 9.89419277e-01] [4.48684677e-01 8.95056475e-01 6.36590616e-01] [5.51315323e-01 8.95056475e-01 8.63409384e-01] [9.48684677e-01 3.95056475e-01 6.36590616e-01] [5.13153227e-02 3.95056475e-01 8.63409384e-01] [5.51315323e-01 1.04943525e-01 3.63409384e-01] [4.48684677e-01 1.04943525e-01 1.36590616e-01] [5.13153227e-02 6.04943525e-01 3.63409384e-01] [9.48684677e-01 6.04943525e-01 1.36590616e-01] [6.67265524e-01 7.89796359e-01 6.12632935e-01] [3.32734476e-01 7.89796359e-01 8.87367065e-01] [1.67265524e-01 2.89796359e-01 6.12632935e-01] [8.32734476e-01 2.89796359e-01 8.87367065e-01] [3.32734476e-01 2.10203641e-01 3.87367065e-01] [6.67265524e-01 2.10203641e-01 1.12632935e-01] [8.32734476e-01 7.10203641e-01 3.87367065e-01] [1.67265524e-01 7.10203641e-01 1.12632935e-01] [6.32724565e-01 9.13043640e-01 7.38979653e-01] [3.67275435e-01 9.13043640e-01 7.61020347e-01] [1.32724565e-01 4.13043640e-01 7.38979653e-01] [8.67275435e-01 4.13043640e-01 7.61020347e-01] [3.67275435e-01 8.69563604e-02 2.61020347e-01] [6.32724565e-01 8.69563604e-02 2.38979653e-01] [8.67275435e-01 5.86956360e-01 2.61020347e-01] [1.32724565e-01 5.86956360e-01 2.38979653e-01] [6.39013746e-01 4.12148789e-02 6.10038913e-01] [3.60986254e-01 4.12148789e-02 8.89961087e-01] [1.39013746e-01 5.41214879e-01 6.10038913e-01] [8.60986254e-01 5.41214879e-01 8.89961087e-01] [3.60986254e-01 9.58785121e-01 3.89961087e-01] [6.39013746e-01 9.58785121e-01 1.10038913e-01] [8.60986254e-01 4.58785121e-01 3.89961087e-01] [1.39013746e-01 4.58785121e-01 1.10038913e-01]] cellpar = Cell([[25.407765560526624, 5.537653915550769e-20, -0.018476858092690132], [3.392771450551306e-20, 14.977617553276744, -1.994229505739432e-18], [0.7376218892465253, -1.270145591556303e-18, 9.971813048596172]]) forces = [[ 1.58141316e-30 1.93276947e-10 -2.72101618e-29] [ 1.02779851e-30 1.93276947e-10 -2.62264097e-29] [-1.76325099e-30 -1.93276947e-10 2.47519201e-29] [-1.83598613e-30 -1.93276947e-10 2.37686234e-29] [-2.45802160e-09 -3.87765425e-09 -3.27584952e-09] [ 2.45802160e-09 -3.87765425e-09 3.27584952e-09] [-2.45802160e-09 -3.87765425e-09 -3.27584952e-09] [ 2.45802160e-09 -3.87765425e-09 3.27584952e-09] [ 2.45802160e-09 3.87765425e-09 3.27584952e-09] [-2.45802160e-09 3.87765425e-09 -3.27584952e-09] [ 2.45802160e-09 3.87765425e-09 3.27584952e-09] [-2.45802160e-09 3.87765425e-09 -3.27584952e-09] [ 3.39031483e-09 4.71505355e-09 -7.95176486e-09] [-3.39031483e-09 4.71505355e-09 7.95176486e-09] [ 3.39031483e-09 4.71505355e-09 -7.95176486e-09] [-3.39031483e-09 4.71505355e-09 7.95176486e-09] [-3.39031483e-09 -4.71505355e-09 7.95176486e-09] [ 3.39031483e-09 -4.71505355e-09 -7.95176486e-09] [-3.39031483e-09 -4.71505355e-09 7.95176486e-09] [ 3.39031483e-09 -4.71505355e-09 -7.95176486e-09] [-2.91368706e-09 -5.66925028e-09 4.48543468e-09] [ 2.91368706e-09 -5.66925028e-09 -4.48543468e-09] [-2.91368706e-09 -5.66925028e-09 4.48543468e-09] [ 2.91368706e-09 -5.66925028e-09 -4.48543468e-09] [ 2.91368706e-09 5.66925028e-09 -4.48543468e-09] [-2.91368706e-09 5.66925028e-09 4.48543468e-09] [ 2.91368706e-09 5.66925028e-09 -4.48543468e-09] [-2.91368706e-09 5.66925028e-09 4.48543468e-09] [ 1.54572649e-09 -3.30303940e-09 1.27403144e-09] [-1.54572649e-09 -3.30303940e-09 -1.27403144e-09] [ 1.54572649e-09 -3.30303940e-09 1.27403144e-09] [-1.54572649e-09 -3.30303940e-09 -1.27403144e-09] [-1.54572649e-09 3.30303940e-09 -1.27403144e-09] [ 1.54572649e-09 3.30303940e-09 1.27403144e-09] [-1.54572649e-09 3.30303940e-09 -1.27403144e-09] [ 1.54572649e-09 3.30303940e-09 1.27403144e-09] [ 5.23403609e-09 -1.44432735e-09 2.07297424e-09] [-5.23403609e-09 -1.44432735e-09 -2.07297424e-09] [ 5.23403609e-09 -1.44432735e-09 2.07297424e-09] [-5.23403609e-09 -1.44432735e-09 -2.07297424e-09] [-5.23403609e-09 1.44432735e-09 -2.07297424e-09] [ 5.23403609e-09 1.44432735e-09 2.07297424e-09] [-5.23403609e-09 1.44432735e-09 -2.07297424e-09] [ 5.23403609e-09 1.44432735e-09 2.07297424e-09] [-4.22279381e-09 -2.47651283e-09 -5.84699530e-09] [ 4.22279381e-09 -2.47651283e-09 5.84699530e-09] [-4.22279381e-09 -2.47651283e-09 -5.84699530e-09] [ 4.22279381e-09 -2.47651283e-09 5.84699530e-09] [ 4.22279381e-09 2.47651283e-09 5.84699530e-09] [-4.22279381e-09 2.47651283e-09 -5.84699530e-09] [ 4.22279381e-09 2.47651283e-09 5.84699530e-09] [-4.22279381e-09 2.47651283e-09 -5.84699530e-09] [-3.88498337e-09 -2.89375967e-09 5.62244461e-10] [ 3.88498337e-09 -2.89375967e-09 -5.62244461e-10] [-3.88498337e-09 -2.89375967e-09 5.62244461e-10] [ 3.88498337e-09 -2.89375967e-09 -5.62244461e-10] [ 3.88498337e-09 2.89375967e-09 -5.62244461e-10] [-3.88498337e-09 2.89375967e-09 5.62244461e-10] [ 3.88498337e-09 2.89375967e-09 -5.62244461e-10] [-3.88498337e-09 2.89375967e-09 5.62244461e-10] [ 2.80042953e-09 6.17273688e-10 -1.77870541e-09] [-2.80042953e-09 6.17273688e-10 1.77870541e-09] [ 2.80042953e-09 6.17273688e-10 -1.77870541e-09] [-2.80042953e-09 6.17273688e-10 1.77870541e-09] [-2.80042953e-09 -6.17273688e-10 1.77870541e-09] [ 2.80042953e-09 -6.17273688e-10 -1.77870541e-09] [-2.80042953e-09 -6.17273688e-10 1.77870541e-09] [ 2.80042953e-09 -6.17273688e-10 -1.77870541e-09] [-1.25980906e-09 3.06940877e-09 -3.05526657e-09] [ 1.25980906e-09 3.06940877e-09 3.05526657e-09] [-1.25980906e-09 3.06940877e-09 -3.05526657e-09] [ 1.25980906e-09 3.06940877e-09 3.05526657e-09] [ 1.25980906e-09 -3.06940877e-09 3.05526657e-09] [-1.25980906e-09 -3.06940877e-09 -3.05526657e-09] [ 1.25980906e-09 -3.06940877e-09 3.05526657e-09] [-1.25980906e-09 -3.06940877e-09 -3.05526657e-09] [ 3.36925889e-09 4.74261568e-09 -2.89899182e-09] [-3.36925889e-09 4.74261568e-09 2.89899182e-09] [ 3.36925889e-09 4.74261568e-09 -2.89899182e-09] [-3.36925889e-09 4.74261568e-09 2.89899182e-09] [-3.36925889e-09 -4.74261568e-09 2.89899182e-09] [ 3.36925889e-09 -4.74261568e-09 -2.89899182e-09] [-3.36925889e-09 -4.74261568e-09 2.89899182e-09] [ 3.36925889e-09 -4.74261568e-09 -2.89899182e-09] [ 5.83210070e-10 2.20263028e-09 -1.59461371e-09] [-5.83210070e-10 2.20263028e-09 1.59461371e-09] [ 5.83210070e-10 2.20263028e-09 -1.59461371e-09] [-5.83210070e-10 2.20263028e-09 1.59461371e-09] [-5.83210070e-10 -2.20263028e-09 1.59461371e-09] [ 5.83210070e-10 -2.20263028e-09 -1.59461371e-09] [-5.83210070e-10 -2.20263028e-09 1.59461371e-09] [ 5.83210070e-10 -2.20263028e-09 -1.59461371e-09] [-1.03619257e-09 4.62524530e-11 4.64699473e-09] [ 1.03619257e-09 4.62524530e-11 -4.64699473e-09] [-1.03619257e-09 4.62524530e-11 4.64699473e-09] [ 1.03619257e-09 4.62524530e-11 -4.64699473e-09] [ 1.03619257e-09 -4.62524530e-11 -4.64699473e-09] [-1.03619257e-09 -4.62524530e-11 4.64699473e-09] [ 1.03619257e-09 -4.62524530e-11 -4.64699473e-09] [-1.03619257e-09 -4.62524530e-11 4.64699473e-09] [-1.97476134e-09 -2.07040711e-09 9.10537869e-09] [ 1.97476134e-09 -2.07040711e-09 -9.10537869e-09] [-1.97476134e-09 -2.07040711e-09 9.10537869e-09] [ 1.97476134e-09 -2.07040711e-09 -9.10537869e-09] [ 1.97476134e-09 2.07040711e-09 -9.10537869e-09] [-1.97476134e-09 2.07040711e-09 9.10537869e-09] [ 1.97476134e-09 2.07040711e-09 -9.10537869e-09] [-1.97476134e-09 2.07040711e-09 9.10537869e-09] [-2.65537039e-09 -3.42761108e-09 9.01689132e-10] [ 2.65537039e-09 -3.42761108e-09 -9.01689132e-10] [-2.65537039e-09 -3.42761108e-09 9.01689132e-10] [ 2.65537039e-09 -3.42761108e-09 -9.01689132e-10] [ 2.65537039e-09 3.42761108e-09 -9.01689132e-10] [-2.65537039e-09 3.42761108e-09 9.01689132e-10] [ 2.65537039e-09 3.42761108e-09 -9.01689132e-10] [-2.65537039e-09 3.42761108e-09 9.01689132e-10] [ 7.87072290e-10 4.14201761e-09 -3.40808534e-09] [-7.87072290e-10 4.14201761e-09 3.40808534e-09] [ 7.87072290e-10 4.14201761e-09 -3.40808534e-09] [-7.87072290e-10 4.14201761e-09 3.40808534e-09] [-7.87072290e-10 -4.14201761e-09 3.40808534e-09] [ 7.87072290e-10 -4.14201761e-09 -3.40808534e-09] [-7.87072290e-10 -4.14201761e-09 3.40808534e-09] [ 7.87072290e-10 -4.14201761e-09 -3.40808534e-09] [-1.56770068e-09 2.51350631e-09 6.23972393e-09] [ 1.56770068e-09 2.51350631e-09 -6.23972393e-09] [-1.56770068e-09 2.51350631e-09 6.23972393e-09] [ 1.56770068e-09 2.51350631e-09 -6.23972393e-09] [ 1.56770068e-09 -2.51350631e-09 -6.23972393e-09] [-1.56770068e-09 -2.51350631e-09 6.23972393e-09] [ 1.56770068e-09 -2.51350631e-09 -6.23972393e-09] [-1.56770068e-09 -2.51350631e-09 6.23972393e-09] [-2.05345865e-10 4.29885390e-09 3.25822604e-09] [ 2.05345865e-10 4.29885390e-09 -3.25822604e-09] [-2.05345865e-10 4.29885390e-09 3.25822604e-09] [ 2.05345865e-10 4.29885390e-09 -3.25822604e-09] [ 2.05345865e-10 -4.29885390e-09 -3.25822604e-09] [-2.05345865e-10 -4.29885390e-09 3.25822604e-09] [ 2.05345865e-10 -4.29885390e-09 -3.25822604e-09] [-2.05345865e-10 -4.29885390e-09 3.25822604e-09] [-4.21308058e-10 -2.17232374e-09 -5.31994293e-10] [ 4.21308058e-10 -2.17232374e-09 5.31994293e-10] [-4.21308058e-10 -2.17232374e-09 -5.31994293e-10] [ 4.21308058e-10 -2.17232374e-09 5.31994293e-10] [ 4.21308058e-10 2.17232374e-09 5.31994293e-10] [-4.21308058e-10 2.17232374e-09 -5.31994293e-10] [ 4.21308058e-10 2.17232374e-09 5.31994293e-10] [-4.21308058e-10 2.17232374e-09 -5.31994293e-10] [-4.06524376e-10 3.61714011e-10 1.00356191e-09] [ 4.06524376e-10 3.61714011e-10 -1.00356191e-09] [-4.06524376e-10 3.61714011e-10 1.00356191e-09] [ 4.06524376e-10 3.61714011e-10 -1.00356191e-09] [ 4.06524376e-10 -3.61714011e-10 -1.00356191e-09] [-4.06524376e-10 -3.61714011e-10 1.00356191e-09] [ 4.06524376e-10 -3.61714011e-10 -1.00356191e-09] [-4.06524376e-10 -3.61714011e-10 1.00356191e-09] [ 9.16399023e-11 -2.47489130e-09 9.93653504e-11] [-9.16399023e-11 -2.47489130e-09 -9.93653504e-11] [ 9.16399023e-11 -2.47489130e-09 9.93653504e-11] [-9.16399023e-11 -2.47489130e-09 -9.93653504e-11] [-9.16399023e-11 2.47489130e-09 -9.93653504e-11] [ 9.16399023e-11 2.47489130e-09 9.93653504e-11] [-9.16399023e-11 2.47489130e-09 -9.93653504e-11] [ 9.16399023e-11 2.47489130e-09 9.93653504e-11]] stress = [ 2.74839442e-11 -2.55657337e-11 -2.01199719e-11 -2.14400133e-32 9.89325595e-12 -8.24840638e-32] energy per atom = -3.2248280305238137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0