element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 19:03:55 -552.840157 2.8879 BFGS: 1 19:03:56 -550.939128 18.2152 BFGS: 2 19:03:56 -553.623898 1.8411 BFGS: 3 19:03:57 -553.682709 2.5397 BFGS: 4 19:03:57 -553.940329 1.8347 BFGS: 5 19:03:58 -553.919422 9.4442 BFGS: 6 19:03:58 -554.297450 3.7912 BFGS: 7 19:03:59 -554.160585 1.8857 BFGS: 8 19:04:00 -554.270625 1.5701 BFGS: 9 19:04:00 -554.486875 1.6874 BFGS: 10 19:04:01 -552.935783 11.8532 BFGS: 11 19:04:01 -554.599915 0.9042 BFGS: 12 19:04:01 -554.646555 0.9239 BFGS: 13 19:04:01 -554.672627 4.3887 BFGS: 14 19:04:02 -554.725094 4.6462 BFGS: 15 19:04:02 -554.644605 1.5185 BFGS: 16 19:04:04 -554.752735 1.6844 BFGS: 17 19:04:04 -554.593955 9.3533 BFGS: 18 19:04:05 -554.832978 1.3318 BFGS: 19 19:04:06 -554.868174 0.7524 BFGS: 20 19:04:07 -554.907152 2.3557 BFGS: 21 19:04:08 -554.930605 0.7988 BFGS: 22 19:04:09 -554.974208 0.2920 BFGS: 23 19:04:09 -555.025403 0.5572 BFGS: 24 19:04:10 -555.067586 0.7358 BFGS: 25 19:04:11 -555.104523 0.7859 BFGS: 26 19:04:12 -555.137776 0.7438 BFGS: 27 19:04:12 -555.169298 0.6452 BFGS: 28 19:04:13 -555.200692 0.4878 BFGS: 29 19:04:14 -555.232408 0.3397 BFGS: 30 19:04:14 -555.263567 0.3080 BFGS: 31 19:04:15 -555.293992 0.2340 BFGS: 32 19:04:15 -555.322796 0.3269 BFGS: 33 19:04:16 -555.350652 0.4207 BFGS: 34 19:04:16 -555.376683 0.4628 BFGS: 35 19:04:17 -555.399299 0.4170 BFGS: 36 19:04:18 -555.420892 0.2653 BFGS: 37 19:04:18 -555.440241 0.2118 BFGS: 38 19:04:19 -555.459352 0.2097 BFGS: 39 19:04:20 -555.478359 0.3434 BFGS: 40 19:04:20 -555.499288 0.3121 BFGS: 41 19:04:21 -555.520509 0.2776 BFGS: 42 19:04:22 -555.542074 0.2582 BFGS: 43 19:04:23 -555.560683 0.2667 BFGS: 44 19:04:23 -555.579037 0.2336 BFGS: 45 19:04:24 -555.595250 0.2147 BFGS: 46 19:04:25 -555.609191 0.2347 BFGS: 47 19:04:26 -555.623637 0.2883 BFGS: 48 19:04:27 -555.637313 0.2941 BFGS: 49 19:04:28 -555.650950 0.3219 BFGS: 50 19:04:28 -555.662658 0.3382 BFGS: 51 19:04:29 -555.673251 0.3429 BFGS: 52 19:04:30 -555.683827 0.3366 BFGS: 53 19:04:31 -555.694825 0.3180 BFGS: 54 19:04:31 -555.705531 0.2931 BFGS: 55 19:04:32 -555.717977 0.3047 BFGS: 56 19:04:33 -555.730559 0.2274 BFGS: 57 19:04:34 -555.744493 0.2493 BFGS: 58 19:04:35 -555.760044 0.2090 BFGS: 59 19:04:36 -555.773857 0.2076 BFGS: 60 19:04:37 -555.788102 0.1987 BFGS: 61 19:04:38 -555.801841 0.3384 BFGS: 62 19:04:39 -555.818684 0.6604 BFGS: 63 19:04:40 -555.145932 28.7829 BFGS: 64 19:04:40 -555.785162 7.3227 BFGS: 65 19:04:41 -555.836331 5.2471 BFGS: 66 19:04:41 -555.885460 2.9711 BFGS: 67 19:04:42 -555.916113 1.4469 BFGS: 68 19:04:43 -555.938757 0.5195 BFGS: 69 19:04:43 -555.955051 0.2418 BFGS: 70 19:04:44 -555.968448 0.6101 BFGS: 71 19:04:45 -555.979004 0.8586 BFGS: 72 19:04:45 -555.988309 0.9984 BFGS: 73 19:04:46 -555.997604 1.0858 BFGS: 74 19:04:47 -556.005857 1.1259 BFGS: 75 19:04:48 -556.014525 1.1396 BFGS: 76 19:04:49 -556.023203 1.1225 BFGS: 77 19:04:50 -556.034019 1.0481 BFGS: 78 19:04:52 -556.042652 0.8790 BFGS: 79 19:04:53 -556.051048 0.5051 BFGS: 80 19:04:53 -556.056559 0.2135 BFGS: 81 19:04:54 -556.065258 0.5048 BFGS: 82 19:04:55 -556.069728 0.3918 BFGS: 83 19:04:55 -556.076121 0.2999 BFGS: 84 19:04:55 -556.082275 0.2278 BFGS: 85 19:04:56 -556.087897 0.2006 BFGS: 86 19:04:56 -556.093283 0.2097 BFGS: 87 19:04:57 -556.100942 0.2147 BFGS: 88 19:04:58 -556.106260 0.1669 BFGS: 89 19:04:58 -556.110020 0.1752 BFGS: 90 19:04:59 -556.111137 0.0707 BFGS: 91 19:04:59 -556.111554 0.0858 BFGS: 92 19:05:00 -556.112343 0.1295 BFGS: 93 19:05:01 -556.113322 0.0956 BFGS: 94 19:05:02 -556.113263 0.0547 BFGS: 95 19:05:03 -556.114828 0.0459 BFGS: 96 19:05:03 -556.116951 0.0718 BFGS: 97 19:05:04 -556.117359 0.0765 BFGS: 98 19:05:05 -556.117303 0.0541 BFGS: 99 19:05:06 -556.116813 0.0609 BFGS: 100 19:05:06 -556.116165 0.0665 BFGS: 101 19:05:08 -556.116545 0.1016 BFGS: 102 19:05:09 -556.115612 0.1343 BFGS: 103 19:05:10 -556.118160 0.1079 BFGS: 104 19:05:11 -556.126034 0.0553 BFGS: 105 19:05:13 -556.128463 0.0960 BFGS: 106 19:05:14 -556.130793 0.0647 BFGS: 107 19:05:14 -556.131651 0.0533 BFGS: 108 19:05:15 -556.131587 0.0471 BFGS: 109 19:05:16 -556.131970 0.0430 BFGS: 110 19:05:17 -556.132923 0.0775 BFGS: 111 19:05:18 -556.134506 0.0921 BFGS: 112 19:05:19 -556.135980 0.0909 BFGS: 113 19:05:20 -556.137236 0.0732 BFGS: 114 19:05:20 -556.140849 0.0520 BFGS: 115 19:05:20 -556.139659 0.0405 BFGS: 116 19:05:21 -556.139180 0.0258 BFGS: 117 19:05:21 -556.138896 0.0244 BFGS: 118 19:05:22 -556.139332 0.0293 BFGS: 119 19:05:23 -556.139924 0.0363 BFGS: 120 19:05:23 -556.140573 0.0421 BFGS: 121 19:05:24 -556.140794 0.0389 BFGS: 122 19:05:25 -556.140641 0.0298 BFGS: 123 19:05:25 -556.139857 0.0271 BFGS: 124 19:05:25 -556.139017 0.0240 BFGS: 125 19:05:26 -556.138190 0.0354 BFGS: 126 19:05:26 -556.138070 0.0430 BFGS: 127 19:05:27 -556.138545 0.0351 BFGS: 128 19:05:28 -556.139731 0.0531 BFGS: 129 19:05:28 -556.143989 0.0739 BFGS: 130 19:05:29 -556.141914 0.0337 BFGS: 131 19:05:30 -556.141954 0.0290 BFGS: 132 19:05:31 -556.142260 0.0210 BFGS: 133 19:05:32 -556.142539 0.0209 BFGS: 134 19:05:32 -556.142805 0.0237 BFGS: 135 19:05:33 -556.143023 0.0289 BFGS: 136 19:05:34 -556.143204 0.0366 BFGS: 137 19:05:34 -556.143423 0.0419 BFGS: 138 19:05:35 -556.143703 0.0493 BFGS: 139 19:05:35 -556.141565 0.1065 BFGS: 140 19:05:35 -556.143349 0.0455 BFGS: 141 19:05:36 -556.143897 0.0202 BFGS: 142 19:05:36 -556.144227 0.0224 BFGS: 143 19:05:38 -556.144070 0.0266 BFGS: 144 19:05:39 -556.143867 0.0169 BFGS: 145 19:05:40 -556.143852 0.0145 BFGS: 146 19:05:41 -556.144146 0.0218 BFGS: 147 19:05:41 -556.144616 0.0242 BFGS: 148 19:05:42 -556.145065 0.0237 BFGS: 149 19:05:42 -556.145316 0.0205 BFGS: 150 19:05:43 -556.145353 0.0152 BFGS: 151 19:05:44 -556.145202 0.0224 BFGS: 152 19:05:45 -556.144911 0.0230 BFGS: 153 19:05:47 -556.144547 0.0235 BFGS: 154 19:05:48 -556.144292 0.0357 BFGS: 155 19:05:49 -556.144290 0.0374 BFGS: 156 19:05:49 -556.144475 0.0299 BFGS: 157 19:05:50 -556.144701 0.0185 BFGS: 158 19:05:51 -556.144892 0.0116 BFGS: 159 19:05:52 -556.144952 0.0142 BFGS: 160 19:05:53 -556.144844 0.0194 BFGS: 161 19:05:55 -556.144627 0.0207 BFGS: 162 19:05:56 -556.144399 0.0213 BFGS: 163 19:05:57 -556.144228 0.0227 BFGS: 164 19:05:57 -556.144160 0.0231 BFGS: 165 19:05:58 -556.144203 0.0206 BFGS: 166 19:05:58 -556.144349 0.0153 BFGS: 167 19:05:59 -556.144555 0.0106 BFGS: 168 19:06:00 -556.144767 0.0106 BFGS: 169 19:06:01 -556.144928 0.0301 BFGS: 170 19:06:01 -556.144910 0.0905 BFGS: 171 19:06:02 -556.145261 0.0271 BFGS: 172 19:06:03 -556.145195 0.0272 BFGS: 173 19:06:03 -556.144987 0.0347 BFGS: 174 19:06:04 -556.144984 0.0325 BFGS: 175 19:06:05 -556.145154 0.0197 BFGS: 176 19:06:05 -556.145308 0.0082 BFGS: 177 19:06:06 -556.145483 0.0083 BFGS: 178 19:06:06 -556.145551 0.0121 BFGS: 179 19:06:07 -556.145599 0.0140 BFGS: 180 19:06:08 -556.145562 0.0133 BFGS: 181 19:06:09 -556.145484 0.0092 BFGS: 182 19:06:10 -556.145403 0.0058 BFGS: 183 19:06:10 -556.145345 0.0056 BFGS: 184 19:06:11 -556.145295 0.0058 BFGS: 185 19:06:12 -556.145292 0.0090 BFGS: 186 19:06:12 -556.145359 0.0117 BFGS: 187 19:06:13 -556.145507 0.0141 BFGS: 188 19:06:14 -556.145727 0.0168 BFGS: 189 19:06:14 -556.146024 0.0190 BFGS: 190 19:06:15 -556.146299 0.0171 BFGS: 191 19:06:16 -556.146409 0.0137 BFGS: 192 19:06:17 -556.146321 0.0165 BFGS: 193 19:06:18 -556.146129 0.0141 BFGS: 194 19:06:19 -556.145891 0.0175 BFGS: 195 19:06:19 -556.145734 0.0150 BFGS: 196 19:06:20 -556.145739 0.0089 BFGS: 197 19:06:22 -556.145838 0.0071 BFGS: 198 19:06:22 -556.145965 0.0086 BFGS: 199 19:06:23 -556.146078 0.0108 BFGS: 200 19:06:24 -556.146091 0.0087 BFGS: 201 19:06:25 -556.145998 0.0062 BFGS: 202 19:06:26 -556.145857 0.0065 BFGS: 203 19:06:27 -556.145690 0.0101 BFGS: 204 19:06:28 -556.145551 0.0125 BFGS: 205 19:06:29 -556.145539 0.0091 BFGS: 206 19:06:30 -556.145652 0.0057 BFGS: 207 19:06:30 -556.145823 0.0077 BFGS: 208 19:06:31 -556.146038 0.0150 BFGS: 209 19:06:32 -556.146239 0.0200 BFGS: 210 19:06:33 -556.146282 0.0173 BFGS: 211 19:06:33 -556.146142 0.0094 BFGS: 212 19:06:34 -556.145985 0.0052 BFGS: 213 19:06:34 -556.145892 0.0052 BFGS: 214 19:06:35 -556.145875 0.0047 BFGS: 215 19:06:36 -556.145938 0.0034 BFGS: 216 19:06:37 -556.146011 0.0035 BFGS: 217 19:06:37 -556.146064 0.0041 BFGS: 218 19:06:38 -556.146087 0.0037 BFGS: 219 19:06:38 -556.146067 0.0021 BFGS: 220 19:06:39 -556.146024 0.0014 BFGS: 221 19:06:40 -556.145993 0.0014 BFGS: 222 19:06:40 -556.145978 0.0018 BFGS: 223 19:06:41 -556.145980 0.0018 BFGS: 224 19:06:41 -556.145996 0.0015 BFGS: 225 19:06:42 -556.146015 0.0012 BFGS: 226 19:06:42 -556.146029 0.0008 BFGS: 227 19:06:43 -556.146036 0.0008 BFGS: 228 19:06:44 -556.146033 0.0006 BFGS: 229 19:06:44 -556.146027 0.0004 BFGS: 230 19:06:45 -556.146026 0.0004 BFGS: 231 19:06:45 -556.146028 0.0004 BFGS: 232 19:06:46 -556.146036 0.0005 BFGS: 233 19:06:47 -556.146047 0.0004 BFGS: 234 19:06:47 -556.146053 0.0002 BFGS: 235 19:06:48 -556.146055 0.0002 BFGS: 236 19:06:49 -556.146056 0.0002 BFGS: 237 19:06:49 -556.146055 0.0002 BFGS: 238 19:06:50 -556.146054 0.0001 BFGS: 239 19:06:50 -556.146055 0.0001 BFGS: 240 19:06:51 -556.146055 0.0002 BFGS: 241 19:06:51 -556.146054 0.0002 BFGS: 242 19:06:52 -556.146053 0.0002 BFGS: 243 19:06:53 -556.146052 0.0001 BFGS: 244 19:06:53 -556.146048 0.0001 BFGS: 245 19:06:54 -556.146048 0.0001 BFGS: 246 19:06:55 -556.146048 0.0001 BFGS: 247 19:06:55 -556.146048 0.0001 BFGS: 248 19:06:56 -556.146048 0.0001 BFGS: 249 19:06:56 -556.146047 0.0002 BFGS: 250 19:06:57 -556.146048 0.0002 BFGS: 251 19:06:58 -556.146047 0.0002 BFGS: 252 19:06:58 -556.146047 0.0002 BFGS: 253 19:06:59 -556.146046 0.0002 BFGS: 254 19:07:00 -556.146046 0.0002 BFGS: 255 19:07:01 -556.146045 0.0001 BFGS: 256 19:07:02 -556.146044 0.0001 BFGS: 257 19:07:03 -556.146043 0.0001 BFGS: 258 19:07:04 -556.146041 0.0001 BFGS: 259 19:07:05 -556.146038 0.0002 BFGS: 260 19:07:06 -556.146036 0.0003 BFGS: 261 19:07:06 -556.146034 0.0004 BFGS: 262 19:07:07 -556.146035 0.0004 BFGS: 263 19:07:07 -556.146038 0.0003 BFGS: 264 19:07:09 -556.146042 0.0003 BFGS: 265 19:07:10 -556.146048 0.0002 BFGS: 266 19:07:11 -556.146051 0.0001 BFGS: 267 19:07:11 -556.146050 0.0001 BFGS: 268 19:07:12 -556.146050 0.0001 BFGS: 269 19:07:12 -556.146049 0.0000 BFGS: 270 19:07:13 -556.146050 0.0000 BFGS: 271 19:07:13 -556.146051 0.0000 BFGS: 272 19:07:14 -556.146051 0.0000 BFGS: 273 19:07:15 -556.146051 0.0000 BFGS: 274 19:07:16 -556.146051 0.0000 BFGS: 275 19:07:16 -556.146051 0.0000 BFGS: 276 19:07:17 -556.146051 0.0000 BFGS: 277 19:07:18 -556.146051 0.0000 BFGS: 278 19:07:19 -556.146051 0.0000 BFGS: 279 19:07:20 -556.146051 0.0000 BFGS: 280 19:07:20 -556.146051 0.0000 BFGS: 281 19:07:21 -556.146051 0.0000 BFGS: 282 19:07:22 -556.146051 0.0000 BFGS: 283 19:07:23 -556.146051 0.0000 BFGS: 284 19:07:24 -556.146051 0.0000 BFGS: 285 19:07:24 -556.146051 0.0000 BFGS: 286 19:07:24 -556.146051 0.0000 BFGS: 287 19:07:25 -556.146051 0.0000 BFGS: 288 19:07:26 -556.146051 0.0000 BFGS: 289 19:07:26 -556.146051 0.0000 BFGS: 290 19:07:27 -556.146051 0.0000 BFGS: 291 19:07:28 -556.146051 0.0000 BFGS: 292 19:07:28 -556.146051 0.0000 BFGS: 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20:19:21 -556.146051 0.0000 BFGS: 9981 20:19:21 -556.146051 0.0000 BFGS: 9982 20:19:22 -556.146051 0.0000 BFGS: 9983 20:19:22 -556.146051 0.0000 BFGS: 9984 20:19:22 -556.146051 0.0000 BFGS: 9985 20:19:22 -556.146051 0.0000 BFGS: 9986 20:19:22 -556.146051 0.0000 BFGS: 9987 20:19:23 -556.146051 0.0000 BFGS: 9988 20:19:23 -556.146051 0.0000 BFGS: 9989 20:19:23 -556.146051 0.0000 BFGS: 9990 20:19:23 -556.146051 0.0000 BFGS: 9991 20:19:23 -556.146051 0.0000 BFGS: 9992 20:19:23 -556.146051 0.0000 BFGS: 9993 20:19:23 -556.146051 0.0000 BFGS: 9994 20:19:23 -556.146051 0.0000 BFGS: 9995 20:19:24 -556.146051 0.0000 BFGS: 9996 20:19:24 -556.146051 0.0000 BFGS: 9997 20:19:24 -556.146051 0.0000 BFGS: 9998 20:19:24 -556.146051 0.0000 BFGS: 9999 20:19:25 -556.146051 0.0000 BFGS: 10000 20:19:25 -556.146051 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.4706428695378768e-06 eV/Angstrom Maximum stress component: 3.565678566359675e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', '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 = [[1.10517894e-33 7.42241433e-01 0.00000000e+00] [1.12421457e-33 2.57758567e-01 0.00000000e+00] [3.65391870e-01 1.08389113e-33 1.83230610e-01] [6.34608130e-01 2.29973423e-32 8.16769390e-01] [6.07102891e-01 1.89445320e-32 4.24982042e-01] [3.92897109e-01 2.70501527e-32 5.75017958e-01] [9.73339038e-01 3.41661336e-33 1.03522384e-01] [2.66609620e-02 2.97834434e-32 8.96477616e-01] [6.56388281e-01 3.98212178e-33 1.05916285e-01] [3.43611719e-01 2.45053648e-33 8.94083715e-01] [3.82245163e-01 5.00000000e-01 3.79258099e-01] [6.17754837e-01 5.00000000e-01 6.20741901e-01] [7.64158924e-01 5.00000000e-01 2.58106892e-01] [2.35841076e-01 5.00000000e-01 7.41893108e-01] [7.74122125e-01 5.00000000e-01 9.28222680e-01] [2.25877875e-01 5.00000000e-01 7.17773195e-02] [5.31596889e-01 2.81922565e-01 3.89597794e-01] [4.68403111e-01 2.81922565e-01 6.10402206e-01] [4.68403111e-01 7.18077435e-01 6.10402206e-01] [5.31596889e-01 7.18077435e-01 3.89597794e-01] [7.42994497e-01 8.04977579e-01 3.09706378e-01] [2.57005503e-01 8.04977579e-01 6.90293622e-01] [2.57005503e-01 1.95022421e-01 6.90293622e-01] [7.42994497e-01 1.95022421e-01 3.09706378e-01] [1.41427078e-01 7.95993431e-01 9.89840331e-02] [8.58572922e-01 7.95993431e-01 9.01015967e-01] [8.58572922e-01 2.04006569e-01 9.01015967e-01] [1.41427078e-01 2.04006569e-01 9.89840331e-02] [3.63155353e-01 8.05022251e-01 3.26947460e-01] [6.36844647e-01 8.05022251e-01 6.73052540e-01] [6.36844647e-01 1.94977749e-01 6.73052540e-01] [3.63155353e-01 1.94977749e-01 3.26947460e-01] [2.97138908e-01 7.01173576e-01 1.81561390e-01] [7.02861092e-01 7.01173576e-01 8.18438610e-01] [7.02861092e-01 2.98826424e-01 8.18438610e-01] [2.97138908e-01 2.98826424e-01 1.81561390e-01] [5.12731691e-01 2.31119861e-01 1.68896952e-01] [4.87268309e-01 2.31119861e-01 8.31103048e-01] [4.87268309e-01 7.68880139e-01 8.31103048e-01] [5.12731691e-01 7.68880139e-01 1.68896952e-01] [7.30181466e-01 2.79192517e-01 1.43831204e-01] [2.69818534e-01 2.79192517e-01 8.56168796e-01] [2.69818534e-01 7.20807483e-01 8.56168796e-01] [7.30181466e-01 7.20807483e-01 1.43831204e-01] [9.25699861e-01 2.87958819e-01 1.80482348e-01] [7.43001386e-02 2.87958819e-01 8.19517652e-01] [7.43001386e-02 7.12041181e-01 8.19517652e-01] [9.25699861e-01 7.12041181e-01 1.80482348e-01] [6.48261852e-01 2.49125155e-01 9.98473246e-01] [3.51738148e-01 2.49125155e-01 1.52675419e-03] [3.51738148e-01 7.50874845e-01 1.52675419e-03] [6.48261852e-01 7.50874845e-01 9.98473246e-01] [3.30854268e-01 2.68776534e-01 5.07012402e-01] [6.69145732e-01 2.68776534e-01 4.92987598e-01] [6.69145732e-01 7.31223466e-01 4.92987598e-01] [3.30854268e-01 7.31223466e-01 5.07012402e-01] [6.37181710e-01 1.91718132e-01 1.02950831e-01] [3.62818290e-01 1.91718132e-01 8.97049169e-01] [3.62818290e-01 8.08281868e-01 8.97049169e-01] [6.37181710e-01 8.08281868e-01 1.02950831e-01] [3.82476078e-01 8.19502740e-01 2.15582381e-01] [6.17523922e-01 8.19502740e-01 7.84417619e-01] [6.17523922e-01 1.80497260e-01 7.84417619e-01] [3.82476078e-01 1.80497260e-01 2.15582381e-01] [3.98887241e-01 3.11364474e-01 4.01487506e-01] [6.01112759e-01 3.11364474e-01 5.98512494e-01] [6.01112759e-01 6.88635526e-01 5.98512494e-01] [3.98887241e-01 6.88635526e-01 4.01487506e-01] [6.41225291e-01 8.11391251e-01 4.03402996e-01] [3.58774709e-01 8.11391251e-01 5.96597004e-01] [3.58774709e-01 1.88608749e-01 5.96597004e-01] [6.41225291e-01 1.88608749e-01 4.03402996e-01] [7.90936761e-01 3.15174127e-01 2.24260491e-01] [2.09063239e-01 3.15174127e-01 7.75739509e-01] [2.09063239e-01 6.84825873e-01 7.75739509e-01] [7.90936761e-01 6.84825873e-01 2.24260491e-01] [1.10972068e-02 8.12332998e-01 9.71660193e-02] [9.88902793e-01 8.12332998e-01 9.02833981e-01] [9.88902793e-01 1.87667002e-01 9.02833981e-01] [1.10972068e-02 1.87667002e-01 9.71660193e-02] [7.46362366e-01 6.87377643e-01 9.10463895e-01] [2.53637634e-01 6.87377643e-01 8.95361050e-02] [2.53637634e-01 3.12622357e-01 8.95361050e-02] [7.46362366e-01 3.12622357e-01 9.10463895e-01]] cellpar = Cell([[12.172618467617124, -2.292648389267752e-20, 0.008560608807793961], [-1.6898502580251627e-20, 8.173586314188706, -6.9295856310212405e-18], [4.0577256265893045, -1.1774462887716668e-17, 14.289335291552065]]) forces = [[-4.13135396e-28 1.99828228e-07 -1.69414840e-25] [ 4.13135396e-28 -1.99828228e-07 1.69414840e-25] [ 1.66298274e-07 -5.48704712e-25 6.65937013e-07] [-1.66298274e-07 5.48704712e-25 -6.65937013e-07] [-8.43066515e-07 -8.80172459e-25 1.06998117e-06] [ 8.43066515e-07 8.80172459e-25 -1.06998117e-06] [ 1.94899426e-07 -4.74954690e-25 5.76349409e-07] [-1.94899426e-07 4.74954690e-25 -5.76349409e-07] [-4.00823021e-07 -8.56547792e-25 1.04059740e-06] [ 4.00823021e-07 8.56547792e-25 -1.04059740e-06] [ 1.03176047e-06 -1.05020781e-24 1.27345789e-06] [-1.03176047e-06 1.05020781e-24 -1.27345789e-06] [-7.91169475e-07 -1.46017839e-24 1.77410316e-06] [ 7.91169475e-07 1.46017839e-24 -1.77410316e-06] [-6.21763091e-07 3.32679339e-25 -4.02932316e-07] [ 6.21763091e-07 -3.32679339e-25 4.02932316e-07] [-8.32836772e-07 1.58525041e-07 1.01031676e-06] [ 8.32836772e-07 1.58525041e-07 -1.01031676e-06] [ 8.32836772e-07 -1.58525041e-07 -1.01031676e-06] [-8.32836772e-07 -1.58525041e-07 1.01031676e-06] [-3.82467999e-07 4.14788041e-07 1.23924148e-06] [ 3.82467999e-07 4.14788041e-07 -1.23924148e-06] [ 3.82467999e-07 -4.14788041e-07 -1.23924148e-06] [-3.82467999e-07 -4.14788041e-07 1.23924148e-06] [ 1.76912409e-07 -1.93912349e-07 4.00759417e-07] [-1.76912409e-07 -1.93912349e-07 -4.00759417e-07] [-1.76912409e-07 1.93912349e-07 -4.00759417e-07] [ 1.76912409e-07 1.93912349e-07 4.00759417e-07] [ 8.76661775e-07 -1.68566547e-07 1.81332065e-06] [-8.76661775e-07 -1.68566547e-07 -1.81332065e-06] [-8.76661775e-07 1.68566547e-07 -1.81332065e-06] [ 8.76661775e-07 1.68566547e-07 1.81332065e-06] [ 2.81087241e-07 -6.79418685e-08 6.90991121e-07] [-2.81087241e-07 -6.79418685e-08 -6.90991121e-07] [-2.81087241e-07 6.79418685e-08 -6.90991121e-07] [ 2.81087241e-07 6.79418685e-08 6.90991121e-07] [ 3.17277190e-07 1.51635050e-07 1.19790264e-06] [-3.17277190e-07 1.51635050e-07 -1.19790264e-06] [-3.17277190e-07 -1.51635050e-07 -1.19790264e-06] [ 3.17277190e-07 -1.51635050e-07 1.19790264e-06] [-5.85284959e-07 2.65902933e-08 1.25171278e-06] [ 5.85284959e-07 2.65902933e-08 -1.25171278e-06] [ 5.85284959e-07 -2.65902933e-08 -1.25171278e-06] [-5.85284959e-07 -2.65902933e-08 1.25171278e-06] [-3.51020285e-07 -1.17867325e-07 8.34290865e-07] [ 3.51020285e-07 -1.17867325e-07 -8.34290865e-07] [ 3.51020285e-07 1.17867325e-07 -8.34290865e-07] [-3.51020285e-07 1.17867325e-07 8.34290865e-07] [-2.32467987e-07 2.39590153e-08 1.17999318e-07] [ 2.32467987e-07 2.39590153e-08 -1.17999318e-07] [ 2.32467987e-07 -2.39590153e-08 -1.17999318e-07] [-2.32467987e-07 -2.39590153e-08 1.17999318e-07] [ 6.39181101e-07 1.56473614e-07 -8.43306107e-07] [-6.39181101e-07 1.56473614e-07 8.43306107e-07] [-6.39181101e-07 -1.56473614e-07 8.43306107e-07] [ 6.39181101e-07 -1.56473614e-07 -8.43306107e-07] [ 7.58429087e-07 -1.15657629e-07 -2.20455679e-06] [-7.58429087e-07 -1.15657629e-07 2.20455679e-06] [-7.58429087e-07 1.15657629e-07 2.20455679e-06] [ 7.58429087e-07 1.15657629e-07 -2.20455679e-06] [-1.03663858e-06 -3.85350775e-07 -2.45159273e-06] [ 1.03663858e-06 -3.85350775e-07 2.45159273e-06] [ 1.03663858e-06 3.85350775e-07 2.45159273e-06] [-1.03663858e-06 3.85350775e-07 -2.45159273e-06] [-1.32997974e-06 6.51906772e-07 -1.73958851e-06] [ 1.32997974e-06 6.51906772e-07 1.73958851e-06] [ 1.32997974e-06 -6.51906772e-07 1.73958851e-06] [-1.32997974e-06 -6.51906772e-07 -1.73958851e-06] [ 1.18187119e-06 -4.82369254e-07 -1.78667183e-06] [-1.18187119e-06 -4.82369254e-07 1.78667183e-06] [-1.18187119e-06 4.82369254e-07 1.78667183e-06] [ 1.18187119e-06 4.82369254e-07 -1.78667183e-06] [ 1.57681985e-06 -1.77624787e-07 -3.47064287e-06] [-1.57681985e-06 -1.77624787e-07 3.47064287e-06] [-1.57681985e-06 1.77624787e-07 3.47064287e-06] [ 1.57681985e-06 1.77624787e-07 -3.47064287e-06] [-4.48573364e-08 3.79275236e-07 -1.17336603e-06] [ 4.48573364e-08 3.79275236e-07 1.17336603e-06] [ 4.48573364e-08 -3.79275236e-07 1.17336603e-06] [-4.48573364e-08 -3.79275236e-07 -1.17336603e-06] [ 1.02718989e-06 -1.13989399e-07 1.01168745e-06] [-1.02718989e-06 -1.13989399e-07 -1.01168745e-06] [-1.02718989e-06 1.13989399e-07 -1.01168745e-06] [ 1.02718989e-06 1.13989399e-07 1.01168745e-06]] stress = [ 3.56567857e-09 -4.59864287e-11 -1.94130715e-09 -9.15969303e-31 -8.80321632e-11 7.37952839e-30] energy per atom = -6.524773213833888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0