element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A4B2C11D3_oC160_40_2a2b2c_2bc_2b10c_3c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.7505', '0.50509626', '0.44380617', '0.37942667', '0.78739139', '0.88963538', '0.26951641', '0.66260155', '0.54633764', '0.98819337', '0.78771117', '0.045955259', '0.53274724', '0.95388268', '0.51657668', '0.98290451', '0.89336796', '0.36296868', '0.90510028', '0.56173836', '0.35352169', '0.40095184', '0.44013226', '0.35128739', '0.15957295', '0.51602588', '0.44726846', '0.11851224', '0.16703903', '0.33170272', '0.2185833', '0.59460089', '0.3878413', '0.067748638', '0.40705511', '0.32656071', '0.018266597', '0.1521098', '0.32947064', '0.7578677', '0.37914778', '0.33866371', '0.75722335', '0.73490962', '0.38964177', '0.046295614', '0.76341842', '0.44151591', '0.78121975', '0.23213813', '0.46351481', '0.35441237', '0.4572244', '0.47471546', '0.85764997', '0.57154484', '0.37323924', '0.11769023', '0.24173135', '0.49618991', '0.28606074', '0.59534554', '0.37358292', '0.19772832', '0.750556'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.37942667] [0. 0. 0.78739139] [0.25 0.38963538 0.76951641] [0.25 0.16260155 0.04633764] [0.36296868 0.40510028 0.06173836] [0.35352169 0.90095184 0.94013226] [0.25 0.48819337 0.28771117] [0.25 0.54595526 0.03274724] [0.35128739 0.65957295 0.01602588] [0.25 0.45388268 0.01657668] [0.25 0.48290451 0.39336796] [0.44726846 0.61851224 0.66703903] [0.33170272 0.7185833 0.09460089] [0.3878413 0.56774864 0.90705511] [0.32656071 0.5182666 0.6521098 ] [0.32947064 0.2578677 0.87914778] [0.33866371 0.25722335 0.23490962] [0.38964177 0.54629561 0.26341842] [0.44151591 0.28121975 0.73213813] [0.46351481 0.85441237 0.9572244 ] [0.47471546 0.35764997 0.07154484] [0.37323924 0.61769023 0.74173135] [0.49618991 0.78606074 0.09534554] [0.37358292 0.69772832 0.250556 ]] spacegroup = 40 cell = [[20.7505, 0, 0], [0, 10.481, 0], [0, 0, 9.2092]] ========================================= Step Time Energy fmax BFGS: 0 13:52:05 -997.694163 2.0551 BFGS: 1 13:52:06 -998.824953 2.5896 BFGS: 2 13:52:06 -999.112695 1.3702 BFGS: 3 13:52:06 -999.710642 1.0059 BFGS: 4 13:52:06 -1000.479245 1.3648 BFGS: 5 13:52:07 -1000.854263 0.7204 BFGS: 6 13:52:07 -1001.153043 0.4834 BFGS: 7 13:52:08 -1001.272032 0.4302 BFGS: 8 13:52:09 -1001.419117 0.5040 BFGS: 9 13:52:10 -1001.541483 0.3610 BFGS: 10 13:52:11 -1001.613011 0.2357 BFGS: 11 13:52:12 -1001.671862 0.2455 BFGS: 12 13:52:12 -1001.718678 0.2790 BFGS: 13 13:52:13 -1001.908838 0.3157 BFGS: 14 13:52:13 -1001.978432 0.2736 BFGS: 15 13:52:14 -1002.027067 0.2454 BFGS: 16 13:52:14 -1002.087327 0.1946 BFGS: 17 13:52:15 -1002.121747 0.1786 BFGS: 18 13:52:15 -1002.164722 0.1698 BFGS: 19 13:52:16 -1002.185425 0.1051 BFGS: 20 13:52:17 -1002.200310 0.1017 BFGS: 21 13:52:17 -1002.209826 0.0998 BFGS: 22 13:52:18 -1002.222311 0.1136 BFGS: 23 13:52:18 -1002.237900 0.1214 BFGS: 24 13:52:19 -1002.246340 0.0960 BFGS: 25 13:52:19 -1002.254317 0.0987 BFGS: 26 13:52:20 -1002.262441 0.1037 BFGS: 27 13:52:20 -1002.270074 0.0925 BFGS: 28 13:52:21 -1002.276004 0.0905 BFGS: 29 13:52:22 -1002.280582 0.0786 BFGS: 30 13:52:22 -1002.285259 0.0777 BFGS: 31 13:52:23 -1002.290482 0.0757 BFGS: 32 13:52:24 -1002.294340 0.0802 BFGS: 33 13:52:24 -1002.297154 0.0839 BFGS: 34 13:52:25 -1002.300833 0.0858 BFGS: 35 13:52:26 -1002.304662 0.0833 BFGS: 36 13:52:27 -1002.309394 0.0768 BFGS: 37 13:52:28 -1002.314957 0.0696 BFGS: 38 13:52:28 -1002.320838 0.0631 BFGS: 39 13:52:29 -1002.327109 0.0713 BFGS: 40 13:52:29 -1002.332330 0.0621 BFGS: 41 13:52:30 -1002.335399 0.0658 BFGS: 42 13:52:31 -1002.337681 0.0689 BFGS: 43 13:52:32 -1002.340450 0.0704 BFGS: 44 13:52:34 -1002.343955 0.0686 BFGS: 45 13:52:35 -1002.347319 0.0634 BFGS: 46 13:52:36 -1002.349974 0.0576 BFGS: 47 13:52:37 -1002.352456 0.0529 BFGS: 48 13:52:38 -1002.355359 0.0508 BFGS: 49 13:52:39 -1002.358267 0.0483 BFGS: 50 13:52:40 -1002.360479 0.0489 BFGS: 51 13:52:41 -1002.362104 0.0494 BFGS: 52 13:52:41 -1002.363837 0.0485 BFGS: 53 13:52:42 -1002.365942 0.0479 BFGS: 54 13:52:43 -1002.367960 0.0450 BFGS: 55 13:52:43 -1002.369375 0.0369 BFGS: 56 13:52:44 -1002.370431 0.0346 BFGS: 57 13:52:45 -1002.371464 0.0340 BFGS: 58 13:52:46 -1002.372870 0.0525 BFGS: 59 13:52:47 -1002.374516 0.0457 BFGS: 60 13:52:49 -1002.376047 0.0339 BFGS: 61 13:52:50 -1002.377447 0.0373 BFGS: 62 13:52:51 -1002.379271 0.0583 BFGS: 63 13:52:52 -1002.380258 0.0513 BFGS: 64 13:52:53 -1002.383127 0.0516 BFGS: 65 13:52:54 -1002.383918 0.0278 BFGS: 66 13:52:55 -1002.384771 0.0214 BFGS: 67 13:52:56 -1002.385253 0.0310 BFGS: 68 13:52:57 -1002.386130 0.0329 BFGS: 69 13:52:58 -1002.387002 0.0255 BFGS: 70 13:52:59 -1002.387872 0.0177 BFGS: 71 13:53:00 -1002.388529 0.0165 BFGS: 72 13:53:01 -1002.389164 0.0189 BFGS: 73 13:53:01 -1002.389765 0.0184 BFGS: 74 13:53:02 -1002.390223 0.0156 BFGS: 75 13:53:03 -1002.390509 0.0167 BFGS: 76 13:53:04 -1002.390783 0.0154 BFGS: 77 13:53:05 -1002.391180 0.0221 BFGS: 78 13:53:06 -1002.391706 0.0206 BFGS: 79 13:53:08 -1002.392204 0.0139 BFGS: 80 13:53:09 -1002.392526 0.0152 BFGS: 81 13:53:10 -1002.392683 0.0153 BFGS: 82 13:53:12 -1002.392721 0.0150 BFGS: 83 13:53:13 -1002.392707 0.0141 BFGS: 84 13:53:14 -1002.392740 0.0148 BFGS: 85 13:53:15 -1002.392892 0.0148 BFGS: 86 13:53:17 -1002.393205 0.0136 BFGS: 87 13:53:17 -1002.393629 0.0132 BFGS: 88 13:53:18 -1002.394036 0.0144 BFGS: 89 13:53:19 -1002.394374 0.0155 BFGS: 90 13:53:20 -1002.394647 0.0161 BFGS: 91 13:53:21 -1002.394800 0.0158 BFGS: 92 13:53:22 -1002.394827 0.0148 BFGS: 93 13:53:23 -1002.394824 0.0137 BFGS: 94 13:53:23 -1002.394878 0.0129 BFGS: 95 13:53:24 -1002.395037 0.0127 BFGS: 96 13:53:25 -1002.395289 0.0132 BFGS: 97 13:53:26 -1002.395547 0.0141 BFGS: 98 13:53:27 -1002.395759 0.0149 BFGS: 99 13:53:28 -1002.395922 0.0151 BFGS: 100 13:53:29 -1002.395997 0.0146 BFGS: 101 13:53:30 -1002.395982 0.0135 BFGS: 102 13:53:31 -1002.395956 0.0125 BFGS: 103 13:53:32 -1002.395971 0.0117 BFGS: 104 13:53:33 -1002.396059 0.0115 BFGS: 105 13:53:34 -1002.396213 0.0118 BFGS: 106 13:53:36 -1002.396371 0.0124 BFGS: 107 13:53:37 -1002.396500 0.0129 BFGS: 108 13:53:38 -1002.396610 0.0130 BFGS: 109 13:53:40 -1002.396671 0.0125 BFGS: 110 13:53:41 -1002.396660 0.0115 BFGS: 111 13:53:43 -1002.396619 0.0106 BFGS: 112 13:53:44 -1002.396585 0.0099 BFGS: 113 13:53:45 -1002.396571 0.0094 BFGS: 114 13:53:46 -1002.396595 0.0093 BFGS: 115 13:53:47 -1002.396647 0.0095 BFGS: 116 13:53:48 -1002.396705 0.0097 BFGS: 117 13:53:49 -1002.396760 0.0097 BFGS: 118 13:53:51 -1002.396790 0.0100 BFGS: 119 13:53:52 -1002.396756 0.0088 BFGS: 120 13:53:54 -1002.396668 0.0096 BFGS: 121 13:53:54 -1002.396569 0.0097 BFGS: 122 13:53:55 -1002.396468 0.0085 BFGS: 123 13:53:56 -1002.396383 0.0101 BFGS: 124 13:53:57 -1002.396355 0.0083 BFGS: 125 13:53:59 -1002.396385 0.0085 BFGS: 126 13:54:00 -1002.396432 0.0081 BFGS: 127 13:54:01 -1002.396468 0.0093 BFGS: 128 13:54:01 -1002.396456 0.0077 BFGS: 129 13:54:02 -1002.396396 0.0062 BFGS: 130 13:54:03 -1002.396338 0.0053 BFGS: 131 13:54:04 -1002.396294 0.0043 BFGS: 132 13:54:05 -1002.396262 0.0046 BFGS: 133 13:54:06 -1002.396257 0.0035 BFGS: 134 13:54:07 -1002.396274 0.0025 BFGS: 135 13:54:07 -1002.396291 0.0022 BFGS: 136 13:54:09 -1002.396299 0.0025 BFGS: 137 13:54:10 -1002.396293 0.0024 BFGS: 138 13:54:10 -1002.396275 0.0015 BFGS: 139 13:54:11 -1002.396262 0.0013 BFGS: 140 13:54:11 -1002.396258 0.0011 BFGS: 141 13:54:12 -1002.396262 0.0013 BFGS: 142 13:54:13 -1002.396277 0.0012 BFGS: 143 13:54:14 -1002.396296 0.0007 BFGS: 144 13:54:15 -1002.396307 0.0005 BFGS: 145 13:54:16 -1002.396312 0.0005 BFGS: 146 13:54:17 -1002.396315 0.0006 BFGS: 147 13:54:18 -1002.396314 0.0004 BFGS: 148 13:54:19 -1002.396311 0.0003 BFGS: 149 13:54:20 -1002.396309 0.0002 BFGS: 150 13:54:20 -1002.396307 0.0002 BFGS: 151 13:54:21 -1002.396305 0.0003 BFGS: 152 13:54:22 -1002.396304 0.0002 BFGS: 153 13:54:22 -1002.396305 0.0002 BFGS: 154 13:54:23 -1002.396306 0.0002 BFGS: 155 13:54:24 -1002.396307 0.0002 BFGS: 156 13:54:25 -1002.396307 0.0002 BFGS: 157 13:54:25 -1002.396307 0.0002 BFGS: 158 13:54:26 -1002.396307 0.0002 BFGS: 159 13:54:27 -1002.396306 0.0002 BFGS: 160 13:54:27 -1002.396306 0.0002 BFGS: 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315 13:56:45 -1002.396305 0.0000 BFGS: 316 13:56:45 -1002.396305 0.0000 BFGS: 317 13:56:46 -1002.396305 0.0000 BFGS: 318 13:56:46 -1002.396305 0.0000 BFGS: 319 13:56:47 -1002.396305 0.0000 BFGS: 320 13:56:48 -1002.396305 0.0000 BFGS: 321 13:56:48 -1002.396305 0.0000 BFGS: 322 13:56:49 -1002.396305 0.0000 BFGS: 323 13:56:50 -1002.396305 0.0000 BFGS: 324 13:56:50 -1002.396305 0.0000 BFGS: 325 13:56:51 -1002.396305 0.0000 BFGS: 326 13:56:51 -1002.396305 0.0000 BFGS: 327 13:56:52 -1002.396305 0.0000 BFGS: 328 13:56:53 -1002.396305 0.0000 BFGS: 329 13:56:53 -1002.396305 0.0000 BFGS: 330 13:56:53 -1002.396305 0.0000 BFGS: 331 13:56:54 -1002.396305 0.0000 BFGS: 332 13:56:55 -1002.396305 0.0000 BFGS: 333 13:56:55 -1002.396305 0.0000 BFGS: 334 13:56:55 -1002.396305 0.0000 BFGS: 335 13:56:56 -1002.396305 0.0000 BFGS: 336 13:56:56 -1002.396305 0.0000 BFGS: 337 13:56:57 -1002.396305 0.0000 BFGS: 338 13:56:57 -1002.396305 0.0000 BFGS: 339 13:56:58 -1002.396305 0.0000 BFGS: 340 13:56:58 -1002.396305 0.0000 BFGS: 341 13:56:59 -1002.396305 0.0000 BFGS: 342 13:56:59 -1002.396305 0.0000 BFGS: 343 13:57:00 -1002.396305 0.0000 BFGS: 344 13:57:00 -1002.396305 0.0000 BFGS: 345 13:57:00 -1002.396305 0.0000 BFGS: 346 13:57:01 -1002.396305 0.0000 BFGS: 347 13:57:01 -1002.396305 0.0000 BFGS: 348 13:57:02 -1002.396305 0.0000 BFGS: 349 13:57:02 -1002.396305 0.0000 BFGS: 350 13:57:03 -1002.396305 0.0000 BFGS: 351 13:57:03 -1002.396305 0.0000 BFGS: 352 13:57:04 -1002.396305 0.0000 BFGS: 353 13:57:04 -1002.396305 0.0000 BFGS: 354 13:57:05 -1002.396305 0.0000 BFGS: 355 13:57:05 -1002.396305 0.0000 BFGS: 356 13:57:06 -1002.396305 0.0000 BFGS: 357 13:57:06 -1002.396305 0.0000 BFGS: 358 13:57:07 -1002.396305 0.0000 BFGS: 359 13:57:07 -1002.396305 0.0000 BFGS: 360 13:57:08 -1002.396305 0.0000 BFGS: 361 13:57:08 -1002.396305 0.0000 BFGS: 362 13:57:09 -1002.396305 0.0000 BFGS: 363 13:57:09 -1002.396305 0.0000 BFGS: 364 13:57:10 -1002.396305 0.0000 BFGS: 365 13:57:10 -1002.396305 0.0000 BFGS: 366 13:57:11 -1002.396305 0.0000 BFGS: 367 13:57:11 -1002.396305 0.0000 BFGS: 368 13:57:12 -1002.396305 0.0000 BFGS: 369 13:57:13 -1002.396305 0.0000 BFGS: 370 13:57:14 -1002.396305 0.0000 BFGS: 371 13:57:14 -1002.396305 0.0000 BFGS: 372 13:57:14 -1002.396305 0.0000 BFGS: 373 13:57:15 -1002.396305 0.0000 BFGS: 374 13:57:15 -1002.396305 0.0000 BFGS: 375 13:57:16 -1002.396305 0.0000 BFGS: 376 13:57:16 -1002.396305 0.0000 BFGS: 377 13:57:17 -1002.396305 0.0000 BFGS: 378 13:57:17 -1002.396305 0.0000 BFGS: 379 13:57:18 -1002.396305 0.0000 BFGS: 380 13:57:18 -1002.396305 0.0000 BFGS: 381 13:57:19 -1002.396305 0.0000 BFGS: 382 13:57:19 -1002.396305 0.0000 BFGS: 383 13:57:20 -1002.396305 0.0000 BFGS: 384 13:57:20 -1002.396305 0.0000 BFGS: 385 13:57:21 -1002.396305 0.0000 BFGS: 386 13:57:21 -1002.396305 0.0000 BFGS: 387 13:57:22 -1002.396305 0.0000 BFGS: 388 13:57:22 -1002.396305 0.0000 BFGS: 389 13:57:23 -1002.396305 0.0000 BFGS: 390 13:57:23 -1002.396305 0.0000 BFGS: 391 13:57:24 -1002.396305 0.0000 Minimization converged after 391 steps. Maximum force component: 4.115065030224344e-09 eV/Angstrom Maximum stress component: 4.458420775959063e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', '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'] basis = [[0. 0. 0.35848875] [0.5 0. 0.35848875] [0. 0.5 0.85848875] [0.5 0.5 0.85848875] [0. 0. 0.75606064] [0.5 0. 0.75606064] [0. 0.5 0.25606064] [0.5 0.5 0.25606064] [0.25 0.38204174 0.75871717] [0.75 0.61795826 0.75871717] [0.25 0.88204174 0.25871717] [0.75 0.11795826 0.25871717] [0.25 0.16520661 0.04529591] [0.75 0.83479339 0.04529591] [0.25 0.66520661 0.54529591] [0.75 0.33479339 0.54529591] [0.36365338 0.40180858 0.05751433] [0.63634662 0.59819142 0.05751433] [0.86365338 0.59819142 0.05751433] [0.13634662 0.40180858 0.05751433] [0.36365338 0.90180858 0.55751433] [0.63634662 0.09819142 0.55751433] [0.86365338 0.09819142 0.55751433] [0.13634662 0.90180858 0.55751433] [0.35533777 0.90991641 0.94214196] [0.64466223 0.09008359 0.94214196] [0.85533777 0.09008359 0.94214196] [0.14466223 0.90991641 0.94214196] [0.35533777 0.40991641 0.44214196] [0.64466223 0.59008359 0.44214196] [0.85533777 0.59008359 0.44214196] [0.14466223 0.40991641 0.44214196] [0.25 0.45806242 0.28077919] [0.75 0.54193758 0.28077919] [0.25 0.95806242 0.78077919] [0.75 0.04193758 0.78077919] [0.25 0.52482168 0.05469245] [0.75 0.47517832 0.05469245] [0.25 0.02482168 0.55469245] [0.75 0.97517832 0.55469245] [0.34784172 0.65685873 0.01947311] [0.65215828 0.34314127 0.01947311] [0.84784172 0.34314127 0.01947311] [0.15215828 0.65685873 0.01947311] [0.34784172 0.15685873 0.51947311] [0.65215828 0.84314127 0.51947311] [0.84784172 0.84314127 0.51947311] [0.15215828 0.15685873 0.51947311] [0.25 0.43453789 0.04567593] [0.75 0.56546211 0.04567593] [0.25 0.93453789 0.54567593] [0.75 0.06546211 0.54567593] [0.25 0.4558528 0.38402533] [0.75 0.5441472 0.38402533] [0.25 0.9558528 0.88402533] [0.75 0.0441472 0.88402533] [0.44390154 0.61941377 0.66492563] [0.55609846 0.38058623 0.66492563] [0.94390154 0.38058623 0.66492563] [0.05609846 0.61941377 0.66492563] [0.44390154 0.11941377 0.16492563] [0.55609846 0.88058623 0.16492563] [0.94390154 0.88058623 0.16492563] [0.05609846 0.11941377 0.16492563] [0.32874905 0.71544036 0.10098685] [0.67125095 0.28455964 0.10098685] [0.82874905 0.28455964 0.10098685] [0.17125095 0.71544036 0.10098685] [0.32874905 0.21544036 0.60098685] [0.67125095 0.78455964 0.60098685] [0.82874905 0.78455964 0.60098685] [0.17125095 0.21544036 0.60098685] [0.37997836 0.55855572 0.90369451] [0.62002164 0.44144428 0.90369451] [0.87997836 0.44144428 0.90369451] [0.12002164 0.55855572 0.90369451] [0.37997836 0.05855572 0.40369451] [0.62002164 0.94144428 0.40369451] [0.87997836 0.94144428 0.40369451] [0.12002164 0.05855572 0.40369451] [0.32309079 0.52020647 0.65123693] [0.67690921 0.47979353 0.65123693] [0.82309079 0.47979353 0.65123693] [0.17690921 0.52020647 0.65123693] [0.32309079 0.02020647 0.15123693] [0.67690921 0.97979353 0.15123693] [0.82309079 0.97979353 0.15123693] [0.17690921 0.02020647 0.15123693] [0.32769818 0.25377677 0.88148108] [0.67230182 0.74622323 0.88148108] [0.82769818 0.74622323 0.88148108] [0.17230182 0.25377677 0.88148108] [0.32769818 0.75377677 0.38148108] [0.67230182 0.24622323 0.38148108] [0.82769818 0.24622323 0.38148108] [0.17230182 0.75377677 0.38148108] [0.33935523 0.25535223 0.22805983] [0.66064477 0.74464777 0.22805983] [0.83935523 0.74464777 0.22805983] [0.16064477 0.25535223 0.22805983] [0.33935523 0.75535223 0.72805983] [0.66064477 0.24464777 0.72805983] [0.83935523 0.24464777 0.72805983] [0.16064477 0.75535223 0.72805983] [0.39113357 0.55081269 0.26902193] [0.60886643 0.44918731 0.26902193] [0.89113357 0.44918731 0.26902193] [0.10886643 0.55081269 0.26902193] [0.39113357 0.05081269 0.76902193] [0.60886643 0.94918731 0.76902193] [0.89113357 0.94918731 0.76902193] [0.10886643 0.05081269 0.76902193] [0.44050616 0.28393055 0.73275845] [0.55949384 0.71606945 0.73275845] [0.94050616 0.71606945 0.73275845] [0.05949384 0.28393055 0.73275845] [0.44050616 0.78393055 0.23275845] [0.55949384 0.21606945 0.23275845] [0.94050616 0.21606945 0.23275845] [0.05949384 0.78393055 0.23275845] [0.46006777 0.85215847 0.9627975 ] [0.53993223 0.14784153 0.9627975 ] [0.96006777 0.14784153 0.9627975 ] [0.03993223 0.85215847 0.9627975 ] [0.46006777 0.35215847 0.4627975 ] [0.53993223 0.64784153 0.4627975 ] [0.96006777 0.64784153 0.4627975 ] [0.03993223 0.35215847 0.4627975 ] [0.47567589 0.35583016 0.07249655] [0.52432411 0.64416984 0.07249655] [0.97567589 0.64416984 0.07249655] [0.02432411 0.35583016 0.07249655] [0.47567589 0.85583016 0.57249655] [0.52432411 0.14416984 0.57249655] [0.97567589 0.14416984 0.57249655] [0.02432411 0.85583016 0.57249655] [0.3704912 0.61446197 0.74052914] [0.6295088 0.38553803 0.74052914] [0.8704912 0.38553803 0.74052914] [0.1295088 0.61446197 0.74052914] [0.3704912 0.11446197 0.24052914] [0.6295088 0.88553803 0.24052914] [0.8704912 0.88553803 0.24052914] [0.1295088 0.11446197 0.24052914] [0.49634416 0.78744324 0.10129446] [0.50365584 0.21255676 0.10129446] [0.99634416 0.21255676 0.10129446] [0.00365584 0.78744324 0.10129446] [0.49634416 0.28744324 0.60129446] [0.50365584 0.71255676 0.60129446] [0.99634416 0.71255676 0.60129446] [0.00365584 0.28744324 0.60129446] [0.37252552 0.69973429 0.25097507] [0.62747448 0.30026571 0.25097507] [0.87252552 0.30026571 0.25097507] [0.12747448 0.69973429 0.25097507] [0.37252552 0.19973429 0.75097507] [0.62747448 0.80026571 0.75097507] [0.87252552 0.80026571 0.75097507] [0.12747448 0.19973429 0.75097507]] cellpar = Cell([20.544654031495703, 10.490535531179441, 9.171704567960417]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 -1.16314257e-10] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 0.00000000e+00 1.62658863e-09] [ 0.00000000e+00 9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 -9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 -9.10050252e-10 -1.17658069e-09] [ 0.00000000e+00 7.52393860e-10 -2.66434235e-09] [ 0.00000000e+00 -7.52393860e-10 -2.66434235e-09] [ 0.00000000e+00 7.52393860e-10 -2.66434235e-09] [ 0.00000000e+00 -7.52393860e-10 -2.66434235e-09] [-6.11054619e-10 7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [-6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 7.14802424e-10 -1.03602154e-09] [-6.11054619e-10 7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [-6.11054619e-10 -7.14802424e-10 -1.03602154e-09] [ 6.11054619e-10 7.14802424e-10 -1.03602154e-09] [ 1.60071136e-09 2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [ 1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 2.25282292e-10 -9.87818074e-10] [ 1.60071136e-09 2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [ 1.60071136e-09 -2.25282292e-10 -9.87818074e-10] [-1.60071136e-09 2.25282292e-10 -9.87818074e-10] [ 0.00000000e+00 2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 -2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 -2.19846276e-10 -3.79011244e-10] [ 0.00000000e+00 4.72853571e-10 -7.06570700e-12] [ 0.00000000e+00 -4.72853571e-10 -7.06570700e-12] [ 0.00000000e+00 4.72853571e-10 -7.06570700e-12] [ 0.00000000e+00 -4.72853571e-10 -7.06570700e-12] [ 2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 1.23234916e-09 -1.33013173e-09] [ 2.97935241e-10 1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [ 2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 1.23234916e-09 -1.33013173e-09] [ 2.97935241e-10 1.23234916e-09 -1.33013173e-09] [-2.97935241e-10 -1.23234916e-09 -1.33013173e-09] [ 0.00000000e+00 -2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 -2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 2.37985519e-09 -1.08776858e-10] [ 0.00000000e+00 9.04493098e-10 8.63455125e-10] [ 0.00000000e+00 -9.04493098e-10 8.63455125e-10] [ 0.00000000e+00 9.04493098e-10 8.63455125e-10] [ 0.00000000e+00 -9.04493098e-10 8.63455125e-10] [ 3.15114772e-09 4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [ 3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 4.86833292e-10 -1.00849473e-09] [ 3.15114772e-09 4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [ 3.15114772e-09 -4.86833292e-10 -1.00849473e-09] [-3.15114772e-09 4.86833292e-10 -1.00849473e-09] [ 5.91513685e-10 2.61248958e-10 1.30259541e-09] [-5.91513685e-10 -2.61248958e-10 1.30259541e-09] [ 5.91513685e-10 -2.61248958e-10 1.30259541e-09] [-5.91513685e-10 2.61248958e-10 1.30259541e-09] [ 5.91513685e-10 2.61248958e-10 1.30259541e-09] [-5.91513685e-10 -2.61248958e-10 1.30259541e-09] [ 5.91513685e-10 -2.61248958e-10 1.30259541e-09] [-5.91513685e-10 2.61248958e-10 1.30259541e-09] [ 3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 7.52693394e-10 -3.77309652e-10] [ 3.94948896e-09 7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [ 3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 7.52693394e-10 -3.77309652e-10] [ 3.94948896e-09 7.52693394e-10 -3.77309652e-10] [-3.94948896e-09 -7.52693394e-10 -3.77309652e-10] [ 1.52275259e-09 3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [ 1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 3.38536218e-10 -1.08820937e-10] [ 1.52275259e-09 3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [ 1.52275259e-09 -3.38536218e-10 -1.08820937e-10] [-1.52275259e-09 3.38536218e-10 -1.08820937e-10] [ 1.62175534e-09 1.68635066e-09 4.09799082e-09] [-1.62175534e-09 -1.68635066e-09 4.09799082e-09] [ 1.62175534e-09 -1.68635066e-09 4.09799082e-09] [-1.62175534e-09 1.68635066e-09 4.09799082e-09] [ 1.62175534e-09 1.68635066e-09 4.09799082e-09] [-1.62175534e-09 -1.68635066e-09 4.09799082e-09] [ 1.62175534e-09 -1.68635066e-09 4.09799082e-09] [-1.62175534e-09 1.68635066e-09 4.09799082e-09] [ 1.92019958e-09 -2.26401356e-09 1.33126209e-09] [-1.92019958e-09 2.26401356e-09 1.33126209e-09] [ 1.92019958e-09 2.26401356e-09 1.33126209e-09] [-1.92019958e-09 -2.26401356e-09 1.33126209e-09] [ 1.92019958e-09 -2.26401356e-09 1.33126209e-09] [-1.92019958e-09 2.26401356e-09 1.33126209e-09] [ 1.92019958e-09 2.26401356e-09 1.33126209e-09] [-1.92019958e-09 -2.26401356e-09 1.33126209e-09] [-1.49736371e-11 2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 -2.79977760e-09 2.53156226e-10] [-1.49736371e-11 -2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 2.79977760e-09 2.53156226e-10] [-1.49736371e-11 2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 -2.79977760e-09 2.53156226e-10] [-1.49736371e-11 -2.79977760e-09 2.53156226e-10] [ 1.49736371e-11 2.79977760e-09 2.53156226e-10] [ 1.62869786e-09 1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [ 1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 1.18124781e-09 -9.03328327e-11] [ 1.62869786e-09 1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [ 1.62869786e-09 -1.18124781e-09 -9.03328327e-11] [-1.62869786e-09 1.18124781e-09 -9.03328327e-11] [ 9.70890977e-10 7.48625374e-10 9.57592491e-10] [-9.70890977e-10 -7.48625374e-10 9.57592491e-10] [ 9.70890977e-10 -7.48625374e-10 9.57592491e-10] [-9.70890977e-10 7.48625374e-10 9.57592491e-10] [ 9.70890977e-10 7.48625374e-10 9.57592491e-10] [-9.70890977e-10 -7.48625374e-10 9.57592491e-10] [ 9.70890977e-10 -7.48625374e-10 9.57592491e-10] [-9.70890977e-10 7.48625374e-10 9.57592491e-10] [ 7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 2.54371730e-09 -4.09271927e-10] [ 7.06497965e-10 2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [ 7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 2.54371730e-09 -4.09271927e-10] [ 7.06497965e-10 2.54371730e-09 -4.09271927e-10] [-7.06497965e-10 -2.54371730e-09 -4.09271927e-10] [-3.42316668e-09 2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [-3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 2.74889690e-09 -2.14802002e-09] [-3.42316668e-09 2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [-3.42316668e-09 -2.74889690e-09 -2.14802002e-09] [ 3.42316668e-09 2.74889690e-09 -2.14802002e-09] [-1.07910019e-09 -3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 3.19456633e-10 3.51914081e-09] [-1.07910019e-09 3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 -3.19456633e-10 3.51914081e-09] [-1.07910019e-09 -3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 3.19456633e-10 3.51914081e-09] [-1.07910019e-09 3.19456633e-10 3.51914081e-09] [ 1.07910019e-09 -3.19456633e-10 3.51914081e-09] [-4.03652967e-10 -4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 4.11506503e-09 -2.98448719e-09] [-4.03652967e-10 4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 -4.11506503e-09 -2.98448719e-09] [-4.03652967e-10 -4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 4.11506503e-09 -2.98448719e-09] [-4.03652967e-10 4.11506503e-09 -2.98448719e-09] [ 4.03652967e-10 -4.11506503e-09 -2.98448719e-09]] stress = [ 4.45842078e-11 3.57266372e-11 -3.07209391e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.172515462176295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0