element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF216_69_himn3p_f2mp Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.7678', '0.77069193', '1.0163498', '0.30258737', '0.14901072', '0.81312348', '0.11580757', '0.30035649', '0.91112624', '0.39011746', '0.68350519', '0.84874492', '0.31836228', '0.80138639', '0.31809018', '0.80381751', '0.92508985', '0.37370542', '0.73399681', '0.92491515', '0.35608132', '0.88131546', '0.87530517', '0.38693959', '0.80936779'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.30258737 0. ] [0. 0. 0.14901072] [0. 0.81312348 0.11580757] [0.84874492 0. 0.31836228] [0.80138639 0.81809018 0.30381751] [0.92508985 0.37370542 0.73399681] [0.92491515 0.35608132 0.88131546] [0.25 0.25 0.25 ] [0. 0.30035649 0.91112624] [0. 0.39011746 0.68350519] [0.87530517 0.38693959 0.80936779]] spacegroup = 69 cell = [[17.7678, 0, 0], [0, 13.6935, 0], [0, 0, 18.0583]] ========================================= Step Time Energy fmax BFGS: 0 09:40:56 -1640.465528 2.2048 BFGS: 1 09:40:56 -1643.158369 0.9623 BFGS: 2 09:40:56 -1644.127791 0.5410 BFGS: 3 09:40:56 -1644.428202 0.3972 BFGS: 4 09:40:56 -1644.569244 0.1755 BFGS: 5 09:40:56 -1644.599262 0.1313 BFGS: 6 09:40:56 -1644.617344 0.1266 BFGS: 7 09:40:56 -1644.632159 0.1213 BFGS: 8 09:40:56 -1644.655617 0.1394 BFGS: 9 09:40:56 -1644.680978 0.1390 BFGS: 10 09:40:57 -1644.703175 0.1124 BFGS: 11 09:40:57 -1644.716780 0.1412 BFGS: 12 09:40:57 -1644.726320 0.1461 BFGS: 13 09:40:57 -1644.734909 0.1310 BFGS: 14 09:40:57 -1644.742347 0.1343 BFGS: 15 09:40:57 -1644.747765 0.1340 BFGS: 16 09:40:57 -1644.751940 0.1310 BFGS: 17 09:40:57 -1644.756905 0.1256 BFGS: 18 09:40:57 -1644.763751 0.1173 BFGS: 19 09:40:57 -1644.772272 0.1067 BFGS: 20 09:40:57 -1644.780439 0.0970 BFGS: 21 09:40:57 -1644.787275 0.0901 BFGS: 22 09:40:58 -1644.792682 0.0856 BFGS: 23 09:40:58 -1644.797240 0.0844 BFGS: 24 09:40:58 -1644.800797 0.0824 BFGS: 25 09:40:58 -1644.803381 0.0800 BFGS: 26 09:40:58 -1644.805360 0.0782 BFGS: 27 09:40:58 -1644.807229 0.0769 BFGS: 28 09:40:58 -1644.809491 0.0757 BFGS: 29 09:40:58 -1644.812643 0.0738 BFGS: 30 09:40:58 -1644.817005 0.0705 BFGS: 31 09:40:58 -1644.821909 0.0654 BFGS: 32 09:40:58 -1644.826306 0.0591 BFGS: 33 09:40:59 -1644.829076 0.0543 BFGS: 34 09:40:59 -1644.831016 0.0509 BFGS: 35 09:40:59 -1644.832619 0.0481 BFGS: 36 09:40:59 -1644.834348 0.0451 BFGS: 37 09:40:59 -1644.836520 0.0470 BFGS: 38 09:40:59 -1644.839602 0.0639 BFGS: 39 09:40:59 -1644.843108 0.0597 BFGS: 40 09:40:59 -1644.846253 0.0285 BFGS: 41 09:40:59 -1644.847327 0.0229 BFGS: 42 09:40:59 -1644.847619 0.0232 BFGS: 43 09:41:00 -1644.847714 0.0229 BFGS: 44 09:41:00 -1644.847802 0.0225 BFGS: 45 09:41:00 -1644.847862 0.0222 BFGS: 46 09:41:00 -1644.847902 0.0221 BFGS: 47 09:41:00 -1644.847939 0.0219 BFGS: 48 09:41:00 -1644.847993 0.0217 BFGS: 49 09:41:00 -1644.848078 0.0213 BFGS: 50 09:41:00 -1644.848226 0.0205 BFGS: 51 09:41:00 -1644.848500 0.0192 BFGS: 52 09:41:01 -1644.849024 0.0179 BFGS: 53 09:41:01 -1644.849837 0.0199 BFGS: 54 09:41:01 -1644.850705 0.0211 BFGS: 55 09:41:01 -1644.851592 0.0209 BFGS: 56 09:41:01 -1644.852391 0.0193 BFGS: 57 09:41:01 -1644.852956 0.0152 BFGS: 58 09:41:01 -1644.853124 0.0105 BFGS: 59 09:41:01 -1644.853232 0.0045 BFGS: 60 09:41:01 -1644.853263 0.0021 BFGS: 61 09:41:01 -1644.853269 0.0005 BFGS: 62 09:41:02 -1644.853270 0.0001 BFGS: 63 09:41:02 -1644.853270 0.0000 BFGS: 64 09:41:02 -1644.853270 0.0000 BFGS: 65 09:41:02 -1644.853270 0.0000 BFGS: 66 09:41:02 -1644.853270 0.0000 BFGS: 67 09:41:02 -1644.853270 0.0000 BFGS: 68 09:41:02 -1644.853270 0.0000 BFGS: 69 09:41:02 -1644.853270 0.0000 BFGS: 70 09:41:02 -1644.853270 0.0000 BFGS: 71 09:41:03 -1644.853270 0.0000 BFGS: 72 09:41:03 -1644.853270 0.0000 BFGS: 73 09:41:03 -1644.853270 0.0000 BFGS: 74 09:41:03 -1644.853270 0.0000 BFGS: 75 09:41:03 -1644.853270 0.0000 BFGS: 76 09:41:03 -1644.853270 0.0000 BFGS: 77 09:41:03 -1644.853270 0.0000 BFGS: 78 09:41:03 -1644.853270 0.0000 BFGS: 79 09:41:03 -1644.853270 0.0000 BFGS: 80 09:41:03 -1644.853270 0.0000 BFGS: 81 09:41:04 -1644.853270 0.0000 BFGS: 82 09:41:04 -1644.853270 0.0000 BFGS: 83 09:41:04 -1644.853270 0.0000 BFGS: 84 09:41:04 -1644.853270 0.0000 BFGS: 85 09:41:04 -1644.853270 0.0000 BFGS: 86 09:41:04 -1644.853270 0.0000 BFGS: 87 09:41:04 -1644.853270 0.0000 BFGS: 88 09:41:04 -1644.853270 0.0000 BFGS: 89 09:41:04 -1644.853270 0.0000 BFGS: 90 09:41:05 -1644.853270 0.0000 BFGS: 91 09:41:05 -1644.853270 0.0000 BFGS: 92 09:41:05 -1644.853270 0.0000 BFGS: 93 09:41:05 -1644.853270 0.0000 BFGS: 94 09:41:05 -1644.853270 0.0000 BFGS: 95 09:41:05 -1644.853270 0.0000 BFGS: 96 09:41:05 -1644.853270 0.0000 BFGS: 97 09:41:05 -1644.853270 0.0000 BFGS: 98 09:41:05 -1644.853270 0.0000 BFGS: 99 09:41:05 -1644.853270 0.0000 BFGS: 100 09:41:06 -1644.853270 0.0000 BFGS: 101 09:41:06 -1644.853270 0.0000 BFGS: 102 09:41:06 -1644.853270 0.0000 BFGS: 103 09:41:06 -1644.853270 0.0000 BFGS: 104 09:41:06 -1644.853270 0.0000 BFGS: 105 09:41:06 -1644.853270 0.0000 BFGS: 106 09:41:06 -1644.853270 0.0000 BFGS: 107 09:41:06 -1644.853270 0.0000 BFGS: 108 09:41:06 -1644.853270 0.0000 BFGS: 109 09:41:07 -1644.853270 0.0000 BFGS: 110 09:41:07 -1644.853270 0.0000 BFGS: 111 09:41:07 -1644.853270 0.0000 BFGS: 112 09:41:07 -1644.853270 0.0000 BFGS: 113 09:41:07 -1644.853270 0.0000 BFGS: 114 09:41:07 -1644.853270 0.0000 BFGS: 115 09:41:07 -1644.853270 0.0000 BFGS: 116 09:41:07 -1644.853270 0.0000 BFGS: 117 09:41:07 -1644.853270 0.0000 BFGS: 118 09:41:07 -1644.853270 0.0000 BFGS: 119 09:41:08 -1644.853270 0.0000 BFGS: 120 09:41:08 -1644.853270 0.0000 BFGS: 121 09:41:08 -1644.853270 0.0000 BFGS: 122 09:41:08 -1644.853270 0.0000 BFGS: 123 09:41:08 -1644.853270 0.0000 BFGS: 124 09:41:08 -1644.853270 0.0000 BFGS: 125 09:41:08 -1644.853270 0.0000 BFGS: 126 09:41:08 -1644.853270 0.0000 BFGS: 127 09:41:08 -1644.853270 0.0000 BFGS: 128 09:41:08 -1644.853270 0.0000 BFGS: 129 09:41:09 -1644.853270 0.0000 BFGS: 130 09:41:09 -1644.853270 0.0000 BFGS: 131 09:41:09 -1644.853270 0.0000 BFGS: 132 09:41:09 -1644.853270 0.0000 BFGS: 133 09:41:09 -1644.853270 0.0000 BFGS: 134 09:41:09 -1644.853270 0.0000 BFGS: 135 09:41:09 -1644.853270 0.0000 BFGS: 136 09:41:09 -1644.853270 0.0000 BFGS: 137 09:41:09 -1644.853270 0.0000 BFGS: 138 09:41:09 -1644.853270 0.0000 BFGS: 139 09:41:10 -1644.853270 0.0000 BFGS: 140 09:41:10 -1644.853270 0.0000 BFGS: 141 09:41:10 -1644.853270 0.0000 BFGS: 142 09:41:10 -1644.853270 0.0000 BFGS: 143 09:41:10 -1644.853270 0.0000 BFGS: 144 09:41:10 -1644.853270 0.0000 BFGS: 145 09:41:10 -1644.853270 0.0000 BFGS: 146 09:41:10 -1644.853270 0.0000 BFGS: 147 09:41:10 -1644.853270 0.0000 BFGS: 148 09:41:10 -1644.853270 0.0000 BFGS: 149 09:41:11 -1644.853270 0.0000 BFGS: 150 09:41:11 -1644.853270 0.0000 BFGS: 151 09:41:11 -1644.853270 0.0000 BFGS: 152 09:41:11 -1644.853270 0.0000 BFGS: 153 09:41:11 -1644.853270 0.0000 BFGS: 154 09:41:11 -1644.853270 0.0000 BFGS: 155 09:41:11 -1644.853270 0.0000 BFGS: 156 09:41:11 -1644.853270 0.0000 BFGS: 157 09:41:11 -1644.853270 0.0000 BFGS: 158 09:41:11 -1644.853270 0.0000 BFGS: 159 09:41:11 -1644.853270 0.0000 BFGS: 160 09:41:12 -1644.853270 0.0000 BFGS: 161 09:41:12 -1644.853270 0.0000 BFGS: 162 09:41:12 -1644.853270 0.0000 BFGS: 163 09:41:12 -1644.853270 0.0000 BFGS: 164 09:41:12 -1644.853270 0.0000 BFGS: 165 09:41:12 -1644.853270 0.0000 BFGS: 166 09:41:12 -1644.853270 0.0000 BFGS: 167 09:41:12 -1644.853270 0.0000 BFGS: 168 09:41:12 -1644.853270 0.0000 BFGS: 169 09:41:12 -1644.853270 0.0000 BFGS: 170 09:41:13 -1644.853270 0.0000 BFGS: 171 09:41:13 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197 09:41:15 -1644.853270 0.0000 BFGS: 198 09:41:15 -1644.853270 0.0000 BFGS: 199 09:41:15 -1644.853270 0.0000 BFGS: 200 09:41:15 -1644.853270 0.0000 BFGS: 201 09:41:16 -1644.853270 0.0000 BFGS: 202 09:41:16 -1644.853270 0.0000 BFGS: 203 09:41:16 -1644.853270 0.0000 BFGS: 204 09:41:16 -1644.853270 0.0000 BFGS: 205 09:41:16 -1644.853270 0.0000 BFGS: 206 09:41:16 -1644.853270 0.0000 BFGS: 207 09:41:16 -1644.853270 0.0000 BFGS: 208 09:41:16 -1644.853270 0.0000 BFGS: 209 09:41:16 -1644.853270 0.0000 BFGS: 210 09:41:16 -1644.853270 0.0000 BFGS: 211 09:41:17 -1644.853270 0.0000 BFGS: 212 09:41:17 -1644.853270 0.0000 BFGS: 213 09:41:17 -1644.853270 0.0000 BFGS: 214 09:41:17 -1644.853270 0.0000 BFGS: 215 09:41:17 -1644.853270 0.0000 BFGS: 216 09:41:17 -1644.853270 0.0000 BFGS: 217 09:41:17 -1644.853270 0.0000 BFGS: 218 09:41:17 -1644.853270 0.0000 BFGS: 219 09:41:17 -1644.853270 0.0000 BFGS: 220 09:41:17 -1644.853270 0.0000 BFGS: 221 09:41:17 -1644.853270 0.0000 BFGS: 222 09:41:18 -1644.853270 0.0000 BFGS: 223 09:41:18 -1644.853270 0.0000 BFGS: 224 09:41:18 -1644.853270 0.0000 BFGS: 225 09:41:18 -1644.853270 0.0000 BFGS: 226 09:41:18 -1644.853270 0.0000 BFGS: 227 09:41:18 -1644.853270 0.0000 BFGS: 228 09:41:18 -1644.853270 0.0000 BFGS: 229 09:41:18 -1644.853270 0.0000 BFGS: 230 09:41:18 -1644.853270 0.0000 BFGS: 231 09:41:18 -1644.853270 0.0000 BFGS: 232 09:41:19 -1644.853270 0.0000 BFGS: 233 09:41:19 -1644.853270 0.0000 BFGS: 234 09:41:19 -1644.853270 0.0000 BFGS: 235 09:41:19 -1644.853270 0.0000 BFGS: 236 09:41:19 -1644.853270 0.0000 BFGS: 237 09:41:19 -1644.853270 0.0000 BFGS: 238 09:41:19 -1644.853270 0.0000 BFGS: 239 09:41:19 -1644.853270 0.0000 BFGS: 240 09:41:19 -1644.853270 0.0000 BFGS: 241 09:41:19 -1644.853270 0.0000 BFGS: 242 09:41:20 -1644.853270 0.0000 BFGS: 243 09:41:20 -1644.853270 0.0000 BFGS: 244 09:41:20 -1644.853270 0.0000 BFGS: 245 09:41:20 -1644.853270 0.0000 BFGS: 246 09:41:20 -1644.853270 0.0000 BFGS: 247 09:41:20 -1644.853270 0.0000 BFGS: 248 09:41:20 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0.0000 BFGS: 300 09:41:25 -1644.853270 0.0000 BFGS: 301 09:41:25 -1644.853270 0.0000 BFGS: 302 09:41:25 -1644.853270 0.0000 BFGS: 303 09:41:25 -1644.853270 0.0000 BFGS: 304 09:41:25 -1644.853270 0.0000 BFGS: 305 09:41:26 -1644.853270 0.0000 BFGS: 306 09:41:26 -1644.853270 0.0000 BFGS: 307 09:41:26 -1644.853270 0.0000 BFGS: 308 09:41:26 -1644.853270 0.0000 BFGS: 309 09:41:26 -1644.853270 0.0000 BFGS: 310 09:41:26 -1644.853270 0.0000 BFGS: 311 09:41:26 -1644.853270 0.0000 BFGS: 312 09:41:26 -1644.853270 0.0000 BFGS: 313 09:41:26 -1644.853270 0.0000 BFGS: 314 09:41:26 -1644.853270 0.0000 BFGS: 315 09:41:27 -1644.853270 0.0000 BFGS: 316 09:41:27 -1644.853270 0.0000 BFGS: 317 09:41:27 -1644.853270 0.0000 BFGS: 318 09:41:27 -1644.853270 0.0000 BFGS: 319 09:41:27 -1644.853270 0.0000 BFGS: 320 09:41:27 -1644.853270 0.0000 BFGS: 321 09:41:27 -1644.853270 0.0000 BFGS: 322 09:41:27 -1644.853270 0.0000 BFGS: 323 09:41:27 -1644.853270 0.0000 BFGS: 324 09:41:27 -1644.853270 0.0000 BFGS: 325 09:41:28 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Maximum force component: 7.30869187680382e-10 eV/Angstrom Maximum stress component: 4.939008339861951e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[1.00948412e-35 3.09003796e-01 0.00000000e+00] [0.00000000e+00 6.90996204e-01 2.58521402e-35] [1.59762351e-35 8.09003796e-01 5.00000000e-01] [7.61672885e-36 1.90996204e-01 5.00000000e-01] [5.00000000e-01 3.09003796e-01 5.00000000e-01] [5.00000000e-01 6.90996204e-01 5.00000000e-01] [5.00000000e-01 8.09003796e-01 0.00000000e+00] [5.00000000e-01 1.90996204e-01 2.73714313e-35] [3.17384344e-37 0.00000000e+00 1.52486981e-01] [0.00000000e+00 1.32187491e-36 8.47513019e-01] [3.53749488e-37 5.00000000e-01 6.52486981e-01] [0.00000000e+00 5.00000000e-01 3.47513019e-01] [5.00000000e-01 0.00000000e+00 6.52486981e-01] [5.00000000e-01 2.35687820e-36 3.47513019e-01] [5.00000000e-01 5.00000000e-01 1.52486981e-01] [5.00000000e-01 5.00000000e-01 8.47513019e-01] [0.00000000e+00 8.11250216e-01 1.14386195e-01] [3.97642037e-38 1.88749784e-01 1.14386195e-01] [0.00000000e+00 8.11250216e-01 8.85613805e-01] [0.00000000e+00 1.88749784e-01 8.85613805e-01] [1.42469450e-37 3.11250216e-01 6.14386195e-01] [0.00000000e+00 6.88749784e-01 6.14386195e-01] [0.00000000e+00 3.11250216e-01 3.85613805e-01] [1.37025967e-37 6.88749784e-01 3.85613805e-01] [5.00000000e-01 8.11250216e-01 6.14386195e-01] [5.00000000e-01 1.88749784e-01 6.14386195e-01] [5.00000000e-01 8.11250216e-01 3.85613805e-01] [5.00000000e-01 1.88749784e-01 3.85613805e-01] [5.00000000e-01 3.11250216e-01 1.14386195e-01] [5.00000000e-01 6.88749784e-01 1.14386195e-01] [5.00000000e-01 3.11250216e-01 8.85613805e-01] [5.00000000e-01 6.88749784e-01 8.85613805e-01] [8.52872507e-01 1.68717330e-36 3.13553364e-01] [1.47127493e-01 2.65447550e-36 3.13553364e-01] [1.47127493e-01 0.00000000e+00 6.86446636e-01] [8.52872507e-01 4.33225594e-37 6.86446636e-01] [8.52872507e-01 5.00000000e-01 8.13553364e-01] [1.47127493e-01 5.00000000e-01 8.13553364e-01] [1.47127493e-01 5.00000000e-01 1.86446636e-01] [8.52872507e-01 5.00000000e-01 1.86446636e-01] [3.52872507e-01 0.00000000e+00 8.13553364e-01] [6.47127493e-01 1.00396346e-37 8.13553364e-01] [6.47127493e-01 0.00000000e+00 1.86446636e-01] [3.52872507e-01 5.90642485e-37 1.86446636e-01] [3.52872507e-01 5.00000000e-01 3.13553364e-01] [6.47127493e-01 5.00000000e-01 3.13553364e-01] [6.47127493e-01 5.00000000e-01 6.86446636e-01] [3.52872507e-01 5.00000000e-01 6.86446636e-01] [8.02523047e-01 8.18299469e-01 3.01443985e-01] [1.97476953e-01 1.81700531e-01 3.01443985e-01] [1.97476953e-01 8.18299469e-01 6.98556015e-01] [8.02523047e-01 1.81700531e-01 6.98556015e-01] [8.02523047e-01 3.18299469e-01 8.01443985e-01] [1.97476953e-01 6.81700531e-01 8.01443985e-01] [1.97476953e-01 3.18299469e-01 1.98556015e-01] [8.02523047e-01 6.81700531e-01 1.98556015e-01] [3.02523047e-01 8.18299469e-01 8.01443985e-01] [6.97476953e-01 1.81700531e-01 8.01443985e-01] [6.97476953e-01 8.18299469e-01 1.98556015e-01] [3.02523047e-01 1.81700531e-01 1.98556015e-01] [3.02523047e-01 3.18299469e-01 3.01443985e-01] [6.97476953e-01 6.81700531e-01 3.01443985e-01] [6.97476953e-01 3.18299469e-01 6.98556015e-01] [3.02523047e-01 6.81700531e-01 6.98556015e-01] [1.97476953e-01 1.81700531e-01 6.98556015e-01] [8.02523047e-01 8.18299469e-01 6.98556015e-01] [8.02523047e-01 1.81700531e-01 3.01443985e-01] [1.97476953e-01 8.18299469e-01 3.01443985e-01] [1.97476953e-01 6.81700531e-01 1.98556015e-01] [8.02523047e-01 3.18299469e-01 1.98556015e-01] [8.02523047e-01 6.81700531e-01 8.01443985e-01] [1.97476953e-01 3.18299469e-01 8.01443985e-01] [6.97476953e-01 1.81700531e-01 1.98556015e-01] [3.02523047e-01 8.18299469e-01 1.98556015e-01] [3.02523047e-01 1.81700531e-01 8.01443985e-01] [6.97476953e-01 8.18299469e-01 8.01443985e-01] [6.97476953e-01 6.81700531e-01 6.98556015e-01] 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0.00000000e+00] [-2.83471127e-48 -1.33513354e-10 0.00000000e+00] [ 2.83471127e-48 1.33513354e-10 0.00000000e+00] [-2.83471127e-48 -1.33513354e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 4.98304488e-10] [ 0.00000000e+00 0.00000000e+00 -4.98304488e-10] [ 1.47671387e-47 6.95524174e-10 -5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 -5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 -5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 -5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 5.24299463e-11] [-1.47671387e-47 -6.95524174e-10 5.24299463e-11] [ 1.47671387e-47 6.95524174e-10 -5.24299463e-11] 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1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 3.66982354e-10 1.96723139e-10] [-1.28039077e-10 -3.66982354e-10 1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 3.66982354e-10 1.96723139e-10] [-1.28039077e-10 -3.66982354e-10 1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 3.66982354e-10 1.96723139e-10] [-1.28039077e-10 -3.66982354e-10 1.96723139e-10] [-1.28039077e-10 3.66982354e-10 -1.96723139e-10] [ 1.28039077e-10 -3.66982354e-10 -1.96723139e-10] [ 9.36338865e-12 -2.93129236e-14 6.23010198e-11] [-9.36338865e-12 2.93129236e-14 6.23010198e-11] [-9.36338865e-12 -2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 -2.93129236e-14 6.23010198e-11] [-9.36338865e-12 2.93129236e-14 6.23010198e-11] 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2.93129236e-14 6.23010198e-11] [-9.36338865e-12 -2.93129236e-14 6.23010198e-11] [-9.36338865e-12 2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 -2.93129236e-14 -6.23010198e-11] [ 9.36338865e-12 2.93129236e-14 6.23010198e-11] [-9.36338865e-12 -2.93129236e-14 6.23010198e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [-2.58591277e-12 -4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 4.15022218e-10 -8.71167358e-11] [ 2.58591277e-12 -4.15022218e-10 8.71167358e-11] [-2.58591277e-12 4.15022218e-10 8.71167358e-11] [ 3.50360759e-30 1.79536877e-67 5.67234577e-29] [ 4.90505063e-29 2.51351628e-66 5.67234577e-29] [ 5.60577215e-29 2.87259004e-66 -1.06356483e-29] [ 4.20432911e-29 1.07574108e-29 1.77260805e-29] [ 4.90505063e-29 -5.37870539e-30 1.41808644e-29] [-7.00721519e-30 5.37870539e-30 -1.41808644e-29] [-1.05108228e-29 5.37870539e-30 4.25425933e-29] [ 2.80288608e-29 2.15148216e-29 2.83617289e-29] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 -6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 -6.60370235e-11] [ 4.14690959e-48 1.95317179e-10 6.60370235e-11] [-4.14690959e-48 -1.95317179e-10 6.60370235e-11] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 2.31119372e-10] [ 1.05546744e-48 4.97119403e-11 -2.31119372e-10] [-1.05546744e-48 -4.97119403e-11 -2.31119372e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 -1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 -4.75248378e-11 -1.14524974e-10] [-2.06119728e-11 4.75248378e-11 1.14524974e-10] [ 2.06119728e-11 -4.75248378e-11 1.14524974e-10]] stress = [-3.59646650e-10 4.93900834e-10 -4.51161862e-10 0.00000000e+00 0.00000000e+00 1.62812634e-33] energy per atom = -7.615061434767524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0