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 11:04:39 -872.410551 0.3577 BFGS: 1 11:06:10 -872.506705 0.3079 BFGS: 2 11:07:31 -872.766902 0.1722 BFGS: 3 11:08:46 -872.783828 0.1508 BFGS: 4 11:09:55 -872.868280 0.1133 BFGS: 5 11:11:04 -872.878499 0.1128 BFGS: 6 11:12:11 -872.914160 0.1102 BFGS: 7 11:13:21 -872.935587 0.1031 BFGS: 8 11:14:29 -872.954423 0.1059 BFGS: 9 11:15:35 -872.968263 0.1101 BFGS: 10 11:16:44 -872.987317 0.1172 BFGS: 11 11:17:52 -873.007503 0.1248 BFGS: 12 11:19:03 -873.024710 0.1303 BFGS: 13 11:20:10 -873.038173 0.1317 BFGS: 14 11:21:19 -873.052673 0.1300 BFGS: 15 11:22:27 -873.069347 0.1256 BFGS: 16 11:23:35 -873.084464 0.1204 BFGS: 17 11:24:45 -873.094779 0.1173 BFGS: 18 11:25:55 -873.102106 0.1160 BFGS: 19 11:27:05 -873.109309 0.1149 BFGS: 20 11:28:16 -873.115853 0.1135 BFGS: 21 11:29:27 -873.120675 0.1118 BFGS: 22 11:30:37 -873.124832 0.1098 BFGS: 23 11:31:45 -873.129814 0.1070 BFGS: 24 11:32:53 -873.135716 0.1033 BFGS: 25 11:34:04 -873.141047 0.0996 BFGS: 26 11:35:14 -873.145065 0.0965 BFGS: 27 11:36:24 -873.148954 0.0932 BFGS: 28 11:37:32 -873.154175 0.0878 BFGS: 29 11:38:44 -873.160544 0.0803 BFGS: 30 11:39:55 -873.166799 0.0727 BFGS: 31 11:41:05 -873.172678 0.0765 BFGS: 32 11:42:14 -873.179036 0.0640 BFGS: 33 11:43:24 -873.185798 0.0571 BFGS: 34 11:44:34 -873.191511 0.0555 BFGS: 35 11:45:43 -873.195514 0.0613 BFGS: 36 11:46:53 -873.198718 0.0571 BFGS: 37 11:48:01 -873.202057 0.0531 BFGS: 38 11:49:10 -873.205352 0.0517 BFGS: 39 11:50:21 -873.208150 0.0512 BFGS: 40 11:51:31 -873.210790 0.0516 BFGS: 41 11:52:43 -873.213909 0.0530 BFGS: 42 11:53:52 -873.217376 0.0548 BFGS: 43 11:55:02 -873.220242 0.0563 BFGS: 44 11:56:11 -873.222232 0.0567 BFGS: 45 11:57:21 -873.224104 0.0566 BFGS: 46 11:58:30 -873.226543 0.0564 BFGS: 47 11:59:41 -873.229293 0.0563 BFGS: 48 12:00:52 -873.231651 0.0563 BFGS: 49 12:02:03 -873.233591 0.0565 BFGS: 50 12:03:12 -873.235715 0.0565 BFGS: 51 12:04:21 -873.238350 0.0562 BFGS: 52 12:05:31 -873.240935 0.0553 BFGS: 53 12:06:39 -873.242927 0.0543 BFGS: 54 12:07:49 -873.244626 0.0534 BFGS: 55 12:09:00 -873.246642 0.0527 BFGS: 56 12:10:10 -873.248923 0.0522 BFGS: 57 12:11:19 -873.250924 0.0521 BFGS: 58 12:12:29 -873.252567 0.0521 BFGS: 59 12:13:40 -873.254403 0.0519 BFGS: 60 12:14:51 -873.256899 0.0510 BFGS: 61 12:16:00 -873.259657 0.0491 BFGS: 62 12:17:09 -873.261870 0.0468 BFGS: 63 12:18:19 -873.263373 0.0448 BFGS: 64 12:19:28 -873.264945 0.0428 BFGS: 65 12:20:34 -873.266991 0.0405 BFGS: 66 12:21:45 -873.269174 0.0381 BFGS: 67 12:22:53 -873.271152 0.0387 BFGS: 68 12:24:03 -873.273004 0.0370 BFGS: 69 12:25:12 -873.275027 0.0321 BFGS: 70 12:26:24 -873.277093 0.0294 BFGS: 71 12:27:33 -873.278951 0.0272 BFGS: 72 12:28:43 -873.280010 0.0258 BFGS: 73 12:29:54 -873.281008 0.0244 BFGS: 74 12:31:05 -873.282087 0.0235 BFGS: 75 12:32:13 -873.283194 0.0230 BFGS: 76 12:33:21 -873.284023 0.0232 BFGS: 77 12:34:30 -873.284650 0.0233 BFGS: 78 12:35:37 -873.285267 0.0232 BFGS: 79 12:36:46 -873.285892 0.0226 BFGS: 80 12:37:54 -873.286367 0.0217 BFGS: 81 12:39:01 -873.286690 0.0208 BFGS: 82 12:40:10 -873.287008 0.0201 BFGS: 83 12:41:17 -873.287446 0.0194 BFGS: 84 12:42:28 -873.287960 0.0189 BFGS: 85 12:43:36 -873.288393 0.0189 BFGS: 86 12:44:44 -873.288686 0.0191 BFGS: 87 12:45:54 -873.288920 0.0192 BFGS: 88 12:47:02 -873.289145 0.0191 BFGS: 89 12:48:10 -873.289334 0.0188 BFGS: 90 12:49:18 -873.289479 0.0183 BFGS: 91 12:50:27 -873.289616 0.0178 BFGS: 92 12:51:36 -873.289781 0.0174 BFGS: 93 12:52:43 -873.289962 0.0170 BFGS: 94 12:53:51 -873.290124 0.0168 BFGS: 95 12:55:00 -873.290258 0.0166 BFGS: 96 12:56:10 -873.290384 0.0163 BFGS: 97 12:57:18 -873.290502 0.0158 BFGS: 98 12:58:27 -873.290590 0.0152 BFGS: 99 12:59:36 -873.290650 0.0147 BFGS: 100 13:00:44 -873.290708 0.0143 BFGS: 101 13:01:52 -873.290791 0.0138 BFGS: 102 13:03:02 -873.290907 0.0132 BFGS: 103 13:04:12 -873.291042 0.0126 BFGS: 104 13:05:20 -873.291172 0.0121 BFGS: 105 13:06:29 -873.291294 0.0115 BFGS: 106 13:07:39 -873.291414 0.0108 BFGS: 107 13:08:49 -873.291525 0.0099 BFGS: 108 13:09:59 -873.291611 0.0090 BFGS: 109 13:11:05 -873.291671 0.0085 BFGS: 110 13:12:13 -873.291726 0.0081 BFGS: 111 13:13:03 -873.291787 0.0079 BFGS: 112 13:13:52 -873.291853 0.0077 BFGS: 113 13:14:38 -873.291915 0.0076 BFGS: 114 13:15:07 -873.291978 0.0075 BFGS: 115 13:15:38 -873.292054 0.0071 BFGS: 116 13:16:09 -873.292151 0.0073 BFGS: 117 13:16:38 -873.292249 0.0070 BFGS: 118 13:17:11 -873.292324 0.0054 BFGS: 119 13:17:45 -873.292378 0.0057 BFGS: 120 13:18:20 -873.292426 0.0059 BFGS: 121 13:18:50 -873.292475 0.0058 BFGS: 122 13:19:21 -873.292517 0.0056 BFGS: 123 13:19:51 -873.292552 0.0053 BFGS: 124 13:20:23 -873.292585 0.0052 BFGS: 125 13:20:57 -873.292620 0.0053 BFGS: 126 13:21:27 -873.292652 0.0056 BFGS: 127 13:22:00 -873.292680 0.0060 BFGS: 128 13:22:30 -873.292709 0.0063 BFGS: 129 13:23:03 -873.292748 0.0064 BFGS: 130 13:23:38 -873.292794 0.0064 BFGS: 131 13:24:08 -873.292833 0.0061 BFGS: 132 13:24:39 -873.292860 0.0058 BFGS: 133 13:25:10 -873.292884 0.0056 BFGS: 134 13:25:41 -873.292917 0.0056 BFGS: 135 13:26:12 -873.292956 0.0057 BFGS: 136 13:26:41 -873.292991 0.0060 BFGS: 137 13:27:16 -873.293018 0.0062 BFGS: 138 13:27:45 -873.293043 0.0063 BFGS: 139 13:28:14 -873.293069 0.0063 BFGS: 140 13:28:45 -873.293094 0.0062 BFGS: 141 13:29:17 -873.293117 0.0061 BFGS: 142 13:29:50 -873.293145 0.0060 BFGS: 143 13:30:20 -873.293187 0.0060 BFGS: 144 13:30:50 -873.293243 0.0059 BFGS: 145 13:31:21 -873.293301 0.0059 BFGS: 146 13:31:51 -873.293353 0.0058 BFGS: 147 13:32:22 -873.293405 0.0058 BFGS: 148 13:32:51 -873.293467 0.0057 BFGS: 149 13:33:20 -873.293535 0.0058 BFGS: 150 13:33:50 -873.293592 0.0060 BFGS: 151 13:34:23 -873.293640 0.0067 BFGS: 152 13:34:54 -873.293701 0.0076 BFGS: 153 13:35:25 -873.293801 0.0075 BFGS: 154 13:35:59 -873.293945 0.0079 BFGS: 155 13:36:29 -873.294091 0.0081 BFGS: 156 13:37:00 -873.294199 0.0065 BFGS: 157 13:37:29 -873.294280 0.0059 BFGS: 158 13:38:00 -873.294356 0.0045 BFGS: 159 13:38:31 -873.294429 0.0062 BFGS: 160 13:39:04 -873.294487 0.0065 BFGS: 161 13:39:33 -873.294541 0.0063 BFGS: 162 13:40:02 -873.294611 0.0062 BFGS: 163 13:40:35 -873.294695 0.0049 BFGS: 164 13:41:04 -873.294760 0.0037 BFGS: 165 13:41:34 -873.294790 0.0029 BFGS: 166 13:42:05 -873.294803 0.0024 BFGS: 167 13:42:38 -873.294814 0.0021 BFGS: 168 13:43:12 -873.294826 0.0023 BFGS: 169 13:43:43 -873.294835 0.0020 BFGS: 170 13:44:16 -873.294843 0.0022 BFGS: 171 13:44:46 -873.294852 0.0018 BFGS: 172 13:45:17 -873.294863 0.0018 BFGS: 173 13:45:48 -873.294873 0.0017 BFGS: 174 13:46:19 -873.294879 0.0016 BFGS: 175 13:46:49 -873.294884 0.0015 BFGS: 176 13:47:20 -873.294889 0.0013 BFGS: 177 13:47:51 -873.294893 0.0012 BFGS: 178 13:48:24 -873.294896 0.0010 BFGS: 179 13:48:54 -873.294897 0.0010 BFGS: 180 13:49:29 -873.294899 0.0009 BFGS: 181 13:50:03 -873.294901 0.0008 BFGS: 182 13:50:44 -873.294903 0.0013 BFGS: 183 13:51:29 -873.294905 0.0014 BFGS: 184 13:52:17 -873.294907 0.0014 BFGS: 185 13:53:03 -873.294910 0.0014 BFGS: 186 13:53:50 -873.294913 0.0010 BFGS: 187 13:54:37 -873.294914 0.0008 BFGS: 188 13:55:25 -873.294914 0.0006 BFGS: 189 13:56:11 -873.294915 0.0005 BFGS: 190 13:57:00 -873.294915 0.0004 BFGS: 191 13:57:49 -873.294916 0.0005 BFGS: 192 13:58:36 -873.294916 0.0005 BFGS: 193 13:59:25 -873.294916 0.0004 BFGS: 194 14:00:13 -873.294917 0.0004 BFGS: 195 14:01:01 -873.294917 0.0003 BFGS: 196 14:01:49 -873.294917 0.0003 BFGS: 197 14:02:39 -873.294917 0.0003 BFGS: 198 14:03:28 -873.294917 0.0003 BFGS: 199 14:04:18 -873.294918 0.0003 BFGS: 200 14:05:08 -873.294918 0.0003 BFGS: 201 14:05:55 -873.294918 0.0003 BFGS: 202 14:06:42 -873.294918 0.0003 BFGS: 203 14:07:29 -873.294918 0.0003 BFGS: 204 14:08:17 -873.294918 0.0003 BFGS: 205 14:09:04 -873.294918 0.0003 BFGS: 206 14:09:51 -873.294918 0.0003 BFGS: 207 14:10:39 -873.294918 0.0003 BFGS: 208 14:11:25 -873.294918 0.0003 BFGS: 209 14:12:14 -873.294918 0.0003 BFGS: 210 14:13:04 -873.294918 0.0002 BFGS: 211 14:13:54 -873.294918 0.0002 BFGS: 212 14:14:42 -873.294918 0.0002 BFGS: 213 14:15:31 -873.294918 0.0002 BFGS: 214 14:16:20 -873.294918 0.0002 BFGS: 215 14:17:10 -873.294918 0.0002 BFGS: 216 14:18:00 -873.294918 0.0002 BFGS: 217 14:18:48 -873.294918 0.0002 BFGS: 218 14:19:36 -873.294918 0.0002 BFGS: 219 14:20:24 -873.294918 0.0002 BFGS: 220 14:21:14 -873.294918 0.0002 BFGS: 221 14:22:02 -873.294918 0.0002 BFGS: 222 14:22:48 -873.294919 0.0002 BFGS: 223 14:23:35 -873.294919 0.0002 BFGS: 224 14:24:22 -873.294919 0.0002 BFGS: 225 14:25:11 -873.294919 0.0002 BFGS: 226 14:25:59 -873.294919 0.0002 BFGS: 227 14:26:47 -873.294919 0.0002 BFGS: 228 14:27:35 -873.294919 0.0002 BFGS: 229 14:28:23 -873.294919 0.0002 BFGS: 230 14:29:10 -873.294919 0.0003 BFGS: 231 14:29:58 -873.294919 0.0002 BFGS: 232 14:30:45 -873.294919 0.0002 BFGS: 233 14:31:32 -873.294919 0.0001 BFGS: 234 14:32:21 -873.294919 0.0001 BFGS: 235 14:33:10 -873.294919 0.0001 BFGS: 236 14:33:58 -873.294919 0.0001 BFGS: 237 14:34:47 -873.294919 0.0001 BFGS: 238 14:35:35 -873.294919 0.0001 BFGS: 239 14:36:23 -873.294919 0.0001 BFGS: 240 14:37:14 -873.294919 0.0001 BFGS: 241 14:38:03 -873.294919 0.0000 BFGS: 242 14:38:52 -873.294919 0.0000 BFGS: 243 14:39:40 -873.294919 0.0000 BFGS: 244 14:40:30 -873.294919 0.0000 BFGS: 245 14:41:20 -873.294919 0.0000 BFGS: 246 14:42:10 -873.294919 0.0000 BFGS: 247 14:42:59 -873.294919 0.0000 BFGS: 248 14:43:49 -873.294919 0.0000 BFGS: 249 14:44:39 -873.294919 0.0000 BFGS: 250 14:45:28 -873.294919 0.0000 BFGS: 251 14:46:18 -873.294919 0.0000 BFGS: 252 14:47:08 -873.294919 0.0000 BFGS: 253 14:47:57 -873.294919 0.0000 BFGS: 254 14:48:47 -873.294919 0.0000 BFGS: 255 14:49:37 -873.294919 0.0000 BFGS: 256 14:50:26 -873.294919 0.0000 BFGS: 257 14:51:15 -873.294919 0.0000 BFGS: 258 14:52:05 -873.294919 0.0000 BFGS: 259 14:52:55 -873.294919 0.0000 BFGS: 260 14:53:45 -873.294919 0.0000 BFGS: 261 14:54:35 -873.294919 0.0000 BFGS: 262 14:55:25 -873.294919 0.0000 BFGS: 263 14:56:13 -873.294919 0.0000 BFGS: 264 14:57:03 -873.294919 0.0000 BFGS: 265 14:57:51 -873.294919 0.0000 BFGS: 266 14:58:41 -873.294919 0.0000 BFGS: 267 14:59:31 -873.294919 0.0000 BFGS: 268 15:00:20 -873.294919 0.0000 BFGS: 269 15:01:07 -873.294919 0.0000 BFGS: 270 15:01:57 -873.294919 0.0000 BFGS: 271 15:02:44 -873.294919 0.0000 BFGS: 272 15:03:32 -873.294919 0.0000 BFGS: 273 15:04:21 -873.294919 0.0000 BFGS: 274 15:05:10 -873.294919 0.0000 BFGS: 275 15:06:00 -873.294919 0.0000 BFGS: 276 15:06:47 -873.294919 0.0000 BFGS: 277 15:07:35 -873.294919 0.0000 BFGS: 278 15:08:24 -873.294919 0.0000 BFGS: 279 15:09:14 -873.294919 0.0000 BFGS: 280 15:10:03 -873.294919 0.0000 BFGS: 281 15:10:51 -873.294919 0.0000 BFGS: 282 15:11:41 -873.294919 0.0000 BFGS: 283 15:12:30 -873.294919 0.0000 BFGS: 284 15:13:19 -873.294919 0.0000 BFGS: 285 15:14:10 -873.294919 0.0000 BFGS: 286 15:15:00 -873.294919 0.0000 BFGS: 287 15:15:49 -873.294919 0.0000 BFGS: 288 15:16:39 -873.294919 0.0000 BFGS: 289 15:17:31 -873.294919 0.0000 BFGS: 290 15:18:18 -873.294919 0.0000 BFGS: 291 15:19:07 -873.294919 0.0000 BFGS: 292 15:19:56 -873.294919 0.0000 BFGS: 293 15:20:45 -873.294919 0.0000 BFGS: 294 15:21:33 -873.294919 0.0000 BFGS: 295 15:22:22 -873.294919 0.0000 BFGS: 296 15:23:12 -873.294919 0.0000 BFGS: 297 15:24:01 -873.294919 0.0000 BFGS: 298 15:24:50 -873.294919 0.0000 BFGS: 299 15:25:39 -873.294919 0.0000 BFGS: 300 15:26:29 -873.294919 0.0000 BFGS: 301 15:27:19 -873.294919 0.0000 BFGS: 302 15:28:09 -873.294919 0.0000 BFGS: 303 15:28:56 -873.294919 0.0000 BFGS: 304 15:29:47 -873.294919 0.0000 BFGS: 305 15:30:38 -873.294919 0.0000 BFGS: 306 15:31:29 -873.294919 0.0000 BFGS: 307 15:32:19 -873.294919 0.0000 BFGS: 308 15:33:09 -873.294919 0.0000 BFGS: 309 15:33:59 -873.294919 0.0000 Minimization converged after 309 steps. Maximum force component: 9.105322571164565e-09 eV/Angstrom Maximum stress component: 2.7484099584765782e-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 = [[0.00000000e+00 5.00274360e-01 2.50000000e-01] [5.00000000e-01 2.74360213e-04 2.50000000e-01] [0.00000000e+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([[25.407765560526684, 1.3708242686195835e-19, -0.01847685809292218], [8.10480132599453e-20, 14.977617553276726, -2.7494414143464497e-18], [0.7376218892466254, -1.7628625336300416e-18, 9.971813048596156]]) forces = [[ 9.90820318e-31 1.93183971e-10 -3.62002561e-29] [ 1.04537167e-30 1.93183971e-10 -3.54627836e-29] [-1.04537167e-30 -1.93183971e-10 3.54627836e-29] [-1.62967145e-30 -1.93183971e-10 3.60317075e-29] [-2.45803490e-09 -3.87764456e-09 -3.27585591e-09] [ 2.45803490e-09 -3.87764456e-09 3.27585591e-09] [-2.45803490e-09 -3.87764456e-09 -3.27585591e-09] [ 2.45803490e-09 -3.87764456e-09 3.27585591e-09] [ 2.45803490e-09 3.87764456e-09 3.27585591e-09] [-2.45803490e-09 3.87764456e-09 -3.27585591e-09] [ 2.45803490e-09 3.87764456e-09 3.27585591e-09] [-2.45803490e-09 3.87764456e-09 -3.27585591e-09] [ 3.39033504e-09 4.71502432e-09 -7.95178393e-09] [-3.39033504e-09 4.71502432e-09 7.95178393e-09] [ 3.39033504e-09 4.71502432e-09 -7.95178393e-09] [-3.39033504e-09 4.71502432e-09 7.95178393e-09] [-3.39033504e-09 -4.71502432e-09 7.95178393e-09] [ 3.39033504e-09 -4.71502432e-09 -7.95178393e-09] [-3.39033504e-09 -4.71502432e-09 7.95178393e-09] [ 3.39033504e-09 -4.71502432e-09 -7.95178393e-09] [-2.91367723e-09 -5.66922362e-09 4.48545482e-09] [ 2.91367723e-09 -5.66922362e-09 -4.48545482e-09] [-2.91367723e-09 -5.66922362e-09 4.48545482e-09] [ 2.91367723e-09 -5.66922362e-09 -4.48545482e-09] [ 2.91367723e-09 5.66922362e-09 -4.48545482e-09] [-2.91367723e-09 5.66922362e-09 4.48545482e-09] [ 2.91367723e-09 5.66922362e-09 -4.48545482e-09] [-2.91367723e-09 5.66922362e-09 4.48545482e-09] [ 1.54571371e-09 -3.30303327e-09 1.27402501e-09] [-1.54571371e-09 -3.30303327e-09 -1.27402501e-09] [ 1.54571371e-09 -3.30303327e-09 1.27402501e-09] [-1.54571371e-09 -3.30303327e-09 -1.27402501e-09] [-1.54571371e-09 3.30303327e-09 -1.27402501e-09] [ 1.54571371e-09 3.30303327e-09 1.27402501e-09] [-1.54571371e-09 3.30303327e-09 -1.27402501e-09] [ 1.54571371e-09 3.30303327e-09 1.27402501e-09] [ 5.23404037e-09 -1.44434839e-09 2.07296666e-09] [-5.23404037e-09 -1.44434839e-09 -2.07296666e-09] [ 5.23404037e-09 -1.44434839e-09 2.07296666e-09] [-5.23404037e-09 -1.44434839e-09 -2.07296666e-09] [-5.23404037e-09 1.44434839e-09 -2.07296666e-09] [ 5.23404037e-09 1.44434839e-09 2.07296666e-09] [-5.23404037e-09 1.44434839e-09 -2.07296666e-09] [ 5.23404037e-09 1.44434839e-09 2.07296666e-09] [-4.22282204e-09 -2.47658598e-09 -5.84693675e-09] [ 4.22282204e-09 -2.47658598e-09 5.84693675e-09] [-4.22282204e-09 -2.47658598e-09 -5.84693675e-09] [ 4.22282204e-09 -2.47658598e-09 5.84693675e-09] [ 4.22282204e-09 2.47658598e-09 5.84693675e-09] [-4.22282204e-09 2.47658598e-09 -5.84693675e-09] [ 4.22282204e-09 2.47658598e-09 5.84693675e-09] [-4.22282204e-09 2.47658598e-09 -5.84693675e-09] [-3.88501135e-09 -2.89375087e-09 5.62251263e-10] [ 3.88501135e-09 -2.89375087e-09 -5.62251263e-10] [-3.88501135e-09 -2.89375087e-09 5.62251263e-10] [ 3.88501135e-09 -2.89375087e-09 -5.62251263e-10] [ 3.88501135e-09 2.89375087e-09 -5.62251263e-10] [-3.88501135e-09 2.89375087e-09 5.62251263e-10] [ 3.88501135e-09 2.89375087e-09 -5.62251263e-10] [-3.88501135e-09 2.89375087e-09 5.62251263e-10] [ 2.80045670e-09 6.17306116e-10 -1.77871382e-09] [-2.80045670e-09 6.17306116e-10 1.77871382e-09] [ 2.80045670e-09 6.17306116e-10 -1.77871382e-09] [-2.80045670e-09 6.17306116e-10 1.77871382e-09] [-2.80045670e-09 -6.17306116e-10 1.77871382e-09] [ 2.80045670e-09 -6.17306116e-10 -1.77871382e-09] [-2.80045670e-09 -6.17306116e-10 1.77871382e-09] [ 2.80045670e-09 -6.17306116e-10 -1.77871382e-09] [-1.25979709e-09 3.06937401e-09 -3.05526103e-09] [ 1.25979709e-09 3.06937401e-09 3.05526103e-09] [-1.25979709e-09 3.06937401e-09 -3.05526103e-09] [ 1.25979709e-09 3.06937401e-09 3.05526103e-09] [ 1.25979709e-09 -3.06937401e-09 3.05526103e-09] [-1.25979709e-09 -3.06937401e-09 -3.05526103e-09] [ 1.25979709e-09 -3.06937401e-09 3.05526103e-09] [-1.25979709e-09 -3.06937401e-09 -3.05526103e-09] [ 3.36927385e-09 4.74261812e-09 -2.89896560e-09] [-3.36927385e-09 4.74261812e-09 2.89896560e-09] [ 3.36927385e-09 4.74261812e-09 -2.89896560e-09] [-3.36927385e-09 4.74261812e-09 2.89896560e-09] [-3.36927385e-09 -4.74261812e-09 2.89896560e-09] [ 3.36927385e-09 -4.74261812e-09 -2.89896560e-09] [-3.36927385e-09 -4.74261812e-09 2.89896560e-09] [ 3.36927385e-09 -4.74261812e-09 -2.89896560e-09] [ 5.83243110e-10 2.20260430e-09 -1.59463854e-09] [-5.83243110e-10 2.20260430e-09 1.59463854e-09] [ 5.83243110e-10 2.20260430e-09 -1.59463854e-09] [-5.83243110e-10 2.20260430e-09 1.59463854e-09] [-5.83243110e-10 -2.20260430e-09 1.59463854e-09] [ 5.83243110e-10 -2.20260430e-09 -1.59463854e-09] [-5.83243110e-10 -2.20260430e-09 1.59463854e-09] [ 5.83243110e-10 -2.20260430e-09 -1.59463854e-09] [-1.03620257e-09 4.62664383e-11 4.64703482e-09] [ 1.03620257e-09 4.62664383e-11 -4.64703482e-09] [-1.03620257e-09 4.62664383e-11 4.64703482e-09] [ 1.03620257e-09 4.62664383e-11 -4.64703482e-09] [ 1.03620257e-09 -4.62664383e-11 -4.64703482e-09] [-1.03620257e-09 -4.62664383e-11 4.64703482e-09] [ 1.03620257e-09 -4.62664383e-11 -4.64703482e-09] [-1.03620257e-09 -4.62664383e-11 4.64703482e-09] [-1.97480443e-09 -2.07040725e-09 9.10532257e-09] [ 1.97480443e-09 -2.07040725e-09 -9.10532257e-09] [-1.97480443e-09 -2.07040725e-09 9.10532257e-09] [ 1.97480443e-09 -2.07040725e-09 -9.10532257e-09] [ 1.97480443e-09 2.07040725e-09 -9.10532257e-09] [-1.97480443e-09 2.07040725e-09 9.10532257e-09] [ 1.97480443e-09 2.07040725e-09 -9.10532257e-09] [-1.97480443e-09 2.07040725e-09 9.10532257e-09] [-2.65532725e-09 -3.42765172e-09 9.01736791e-10] [ 2.65532725e-09 -3.42765172e-09 -9.01736791e-10] [-2.65532725e-09 -3.42765172e-09 9.01736791e-10] [ 2.65532725e-09 -3.42765172e-09 -9.01736791e-10] [ 2.65532725e-09 3.42765172e-09 -9.01736791e-10] [-2.65532725e-09 3.42765172e-09 9.01736791e-10] [ 2.65532725e-09 3.42765172e-09 -9.01736791e-10] [-2.65532725e-09 3.42765172e-09 9.01736791e-10] [ 7.87049781e-10 4.14203989e-09 -3.40805525e-09] [-7.87049781e-10 4.14203989e-09 3.40805525e-09] [ 7.87049781e-10 4.14203989e-09 -3.40805525e-09] [-7.87049781e-10 4.14203989e-09 3.40805525e-09] [-7.87049781e-10 -4.14203989e-09 3.40805525e-09] [ 7.87049781e-10 -4.14203989e-09 -3.40805525e-09] [-7.87049781e-10 -4.14203989e-09 3.40805525e-09] [ 7.87049781e-10 -4.14203989e-09 -3.40805525e-09] [-1.56775497e-09 2.51349163e-09 6.23972747e-09] [ 1.56775497e-09 2.51349163e-09 -6.23972747e-09] [-1.56775497e-09 2.51349163e-09 6.23972747e-09] [ 1.56775497e-09 2.51349163e-09 -6.23972747e-09] [ 1.56775497e-09 -2.51349163e-09 -6.23972747e-09] [-1.56775497e-09 -2.51349163e-09 6.23972747e-09] [ 1.56775497e-09 -2.51349163e-09 -6.23972747e-09] [-1.56775497e-09 -2.51349163e-09 6.23972747e-09] [-2.05344226e-10 4.29885321e-09 3.25823425e-09] [ 2.05344226e-10 4.29885321e-09 -3.25823425e-09] [-2.05344226e-10 4.29885321e-09 3.25823425e-09] [ 2.05344226e-10 4.29885321e-09 -3.25823425e-09] [ 2.05344226e-10 -4.29885321e-09 -3.25823425e-09] [-2.05344226e-10 -4.29885321e-09 3.25823425e-09] [ 2.05344226e-10 -4.29885321e-09 -3.25823425e-09] [-2.05344226e-10 -4.29885321e-09 3.25823425e-09] [-4.21262957e-10 -2.17229503e-09 -5.31967217e-10] [ 4.21262957e-10 -2.17229503e-09 5.31967217e-10] [-4.21262957e-10 -2.17229503e-09 -5.31967217e-10] [ 4.21262957e-10 -2.17229503e-09 5.31967217e-10] [ 4.21262957e-10 2.17229503e-09 5.31967217e-10] [-4.21262957e-10 2.17229503e-09 -5.31967217e-10] [ 4.21262957e-10 2.17229503e-09 5.31967217e-10] [-4.21262957e-10 2.17229503e-09 -5.31967217e-10] [-4.06544874e-10 3.61687688e-10 1.00354111e-09] [ 4.06544874e-10 3.61687688e-10 -1.00354111e-09] [-4.06544874e-10 3.61687688e-10 1.00354111e-09] [ 4.06544874e-10 3.61687688e-10 -1.00354111e-09] [ 4.06544874e-10 -3.61687688e-10 -1.00354111e-09] [-4.06544874e-10 -3.61687688e-10 1.00354111e-09] [ 4.06544874e-10 -3.61687688e-10 -1.00354111e-09] [-4.06544874e-10 -3.61687688e-10 1.00354111e-09] [ 9.15827559e-11 -2.47491027e-09 9.93741288e-11] [-9.15827559e-11 -2.47491027e-09 -9.93741288e-11] [ 9.15827559e-11 -2.47491027e-09 9.93741288e-11] [-9.15827559e-11 -2.47491027e-09 -9.93741288e-11] [-9.15827559e-11 2.47491027e-09 -9.93741288e-11] [ 9.15827559e-11 2.47491027e-09 9.93741288e-11] [-9.15827559e-11 2.47491027e-09 -9.93741288e-11] [ 9.15827559e-11 2.47491027e-09 9.93741288e-11]] stress = [ 2.74840996e-11 -2.55660969e-11 -2.01204615e-11 -5.12178598e-32 9.89345068e-12 -1.97043080e-31] 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