element(s): ['O', 'Ti'] AFLOW prototype label: A17B9_aP52_2_17i_ac8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6591', '1.2843385', '2.6567122', '96.2847', '90.0197', '108.5738', '0.3615821', '0.68002346', '0.40132321', '0.29533194', '0.045116968', '0.48060096', '0.066221815', '0.33004407', '0.45662691', '0.54209059', '0.39841224', '0.42747168', '0.64583124', '0.83171631', '0.0091079226', '0.8909419', '0.73477809', '0.35589214', '0.62130838', '0.054279426', '0.33407384', '0.12917941', '0.11872109', '0.30420624', '0.95708949', '0.38963679', '0.27089723', '0.1275087', '0.78614444', '0.034545846', '0.29025753', '0.51228433', '0.078185529', '0.77097439', '0.46664047', '0.10576376', '0.063649981', '0.13334298', '0.12407539', '0.54238557', '0.086758429', '0.15108719', '0.70833236', '0.81226684', '0.19232793', '0.18379744', '0.75821672', '0.21588686', '0.480777', '0.43776553', '0.24132981', '0.41318275', '0.29746164', '0.11471864', '0.41448817', '0.79962376', '0.11477432', '0.83237356', '0.097448401', '0.231047', '0.83908187', '0.60279637', '0.22657376', '0.26210513', '0.90785207', '0.34342242', '0.25062011', '0.39938984', '0.34095316', '0.70051341', '0.69106171', '0.45806461', '0.69548655', '0.1918108', '0.45975711'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.3615821 0.68002346 0.40132321] [0.29533194 0.04511697 0.48060096] [0.06622182 0.33004407 0.45662691] [0.54209059 0.39841224 0.42747168] [0.64583124 0.83171631 0.00910792] [0.8909419 0.73477809 0.35589214] [0.62130838 0.05427943 0.33407384] [0.12917941 0.11872109 0.30420624] [0.95708949 0.38963679 0.27089723] [0.1275087 0.78614444 0.03454585] [0.29025753 0.51228433 0.07818553] [0.77097439 0.46664047 0.10576376] [0.06364998 0.13334298 0.12407539] [0.54238557 0.08675843 0.15108719] [0.70833236 0.81226684 0.19232793] [0.18379744 0.75821672 0.21588686] [0.480777 0.43776553 0.24132981] [0. 0. 0. ] [0. 0.5 0. ] [0.41318275 0.29746164 0.11471864] [0.41448817 0.79962376 0.11477432] [0.83237356 0.0974484 0.231047 ] [0.83908187 0.60279637 0.22657376] [0.26210513 0.90785207 0.34342242] [0.25062011 0.39938984 0.34095316] [0.70051341 0.69106171 0.45806461] [0.69548655 0.1918108 0.45975711]] spacegroup = 2 cell = [[5.6591, 0, 0], [-2.3151098298565, 6.8896297226848, 0], [-0.0051693443510395, -1.7379922398035, 14.933805724338]] ========================================= Step Time Energy fmax BFGS: 0 17:44:00 -693.079531 6.066655 BFGS: 1 17:44:00 -695.978338 3.980945 BFGS: 2 17:44:00 -697.547282 1.828417 BFGS: 3 17:44:01 -698.220037 1.208642 BFGS: 4 17:44:01 -698.374597 1.186087 BFGS: 5 17:44:01 -698.617232 1.143277 BFGS: 6 17:44:01 -698.796457 1.112580 BFGS: 7 17:44:02 -698.947415 1.095702 BFGS: 8 17:44:02 -699.086292 1.074798 BFGS: 9 17:44:02 -699.220129 1.051215 BFGS: 10 17:44:02 -699.351208 1.025716 BFGS: 11 17:44:02 -699.480986 0.998818 BFGS: 12 17:44:02 -699.609457 0.970875 BFGS: 13 17:44:02 -699.736603 0.942098 BFGS: 14 17:44:02 -699.861933 0.912716 BFGS: 15 17:44:03 -699.985049 0.882889 BFGS: 16 17:44:03 -700.105928 0.852711 BFGS: 17 17:44:03 -700.224184 0.822274 BFGS: 18 17:44:03 -700.339826 0.791638 BFGS: 19 17:44:03 -700.452931 0.760846 BFGS: 20 17:44:03 -700.562753 0.729907 BFGS: 21 17:44:03 -700.669358 0.698858 BFGS: 22 17:44:03 -700.772843 0.667701 BFGS: 23 17:44:03 -700.873357 0.636474 BFGS: 24 17:44:03 -700.970527 0.605163 BFGS: 25 17:44:03 -701.064005 0.573774 BFGS: 26 17:44:03 -701.153857 0.542294 BFGS: 27 17:44:03 -701.239849 0.510736 BFGS: 28 17:44:03 -701.322423 0.486396 BFGS: 29 17:44:03 -701.400925 0.470887 BFGS: 30 17:44:03 -701.475739 0.453918 BFGS: 31 17:44:03 -701.546227 0.435427 BFGS: 32 17:44:03 -701.612671 0.415293 BFGS: 33 17:44:03 -701.674900 0.393425 BFGS: 34 17:44:04 -701.732677 0.369739 BFGS: 35 17:44:04 -701.785671 0.344072 BFGS: 36 17:44:05 -701.834175 0.316305 BFGS: 37 17:44:05 -701.877684 0.286214 BFGS: 38 17:44:05 -701.916048 0.253526 BFGS: 39 17:44:05 -701.949325 0.217941 BFGS: 40 17:44:05 -701.977871 0.178965 BFGS: 41 17:44:05 -702.001355 0.185276 BFGS: 42 17:44:05 -702.020784 0.205680 BFGS: 43 17:44:05 -702.033176 0.209494 BFGS: 44 17:44:05 -702.050018 0.195835 BFGS: 45 17:44:06 -702.059175 0.168914 BFGS: 46 17:44:06 -702.062592 0.160544 BFGS: 47 17:44:06 -702.066134 0.157748 BFGS: 48 17:44:06 -702.074087 0.153995 BFGS: 49 17:44:06 -702.089204 0.143480 BFGS: 50 17:44:06 -702.102562 0.125683 BFGS: 51 17:44:06 -702.114342 0.130474 BFGS: 52 17:44:06 -702.125487 0.134878 BFGS: 53 17:44:06 -702.135631 0.141578 BFGS: 54 17:44:06 -702.145268 0.144535 BFGS: 55 17:44:06 -702.154766 0.140609 BFGS: 56 17:44:06 -702.164257 0.125690 BFGS: 57 17:44:06 -702.171812 0.108195 BFGS: 58 17:44:06 -702.176801 0.105018 BFGS: 59 17:44:06 -702.179296 0.093099 BFGS: 60 17:44:06 -702.181715 0.073430 BFGS: 61 17:44:06 -702.185405 0.074634 BFGS: 62 17:44:06 -702.190283 0.068176 BFGS: 63 17:44:07 -702.195277 0.055348 BFGS: 64 17:44:07 -702.198588 0.049486 BFGS: 65 17:44:07 -702.200774 0.047312 BFGS: 66 17:44:07 -702.202068 0.055876 BFGS: 67 17:44:07 -702.202343 0.068024 BFGS: 68 17:44:07 -702.202407 0.062026 BFGS: 69 17:44:07 -702.202755 0.041066 BFGS: 70 17:44:07 -702.203628 0.042586 BFGS: 71 17:44:07 -702.205170 0.042104 BFGS: 72 17:44:07 -702.206621 0.043021 BFGS: 73 17:44:07 -702.207794 0.041168 BFGS: 74 17:44:07 -702.208512 0.034084 BFGS: 75 17:44:07 -702.208779 0.032678 BFGS: 76 17:44:08 -702.208713 0.030831 BFGS: 77 17:44:08 -702.208696 0.029804 BFGS: 78 17:44:08 -702.208927 0.029863 BFGS: 79 17:44:08 -702.209364 0.030831 BFGS: 80 17:44:09 -702.209909 0.032043 BFGS: 81 17:44:09 -702.210609 0.032745 BFGS: 82 17:44:10 -702.211204 0.032387 BFGS: 83 17:44:11 -702.211495 0.030682 BFGS: 84 17:44:11 -702.211584 0.031384 BFGS: 85 17:44:12 -702.211664 0.028521 BFGS: 86 17:44:12 -702.212050 0.031115 BFGS: 87 17:44:13 -702.212804 0.034290 BFGS: 88 17:44:13 -702.213823 0.034371 BFGS: 89 17:44:14 -702.215027 0.038631 BFGS: 90 17:44:14 -702.216095 0.033205 BFGS: 91 17:44:14 -702.216790 0.029849 BFGS: 92 17:44:15 -702.217170 0.025740 BFGS: 93 17:44:15 -702.217192 0.025178 BFGS: 94 17:44:16 -702.217237 0.021272 BFGS: 95 17:44:16 -702.217432 0.017793 BFGS: 96 17:44:16 -702.217744 0.014543 BFGS: 97 17:44:16 -702.218132 0.013838 BFGS: 98 17:44:17 -702.218412 0.013109 BFGS: 99 17:44:17 -702.218598 0.011836 BFGS: 100 17:44:17 -702.218609 0.013259 BFGS: 101 17:44:18 -702.218498 0.012871 BFGS: 102 17:44:18 -702.218440 0.014384 BFGS: 103 17:44:19 -702.218406 0.015428 BFGS: 104 17:44:19 -702.218494 0.013896 BFGS: 105 17:44:20 -702.218673 0.011426 BFGS: 106 17:44:20 -702.218939 0.009402 BFGS: 107 17:44:20 -702.219069 0.009373 BFGS: 108 17:44:20 -702.219196 0.007702 BFGS: 109 17:44:21 -702.219198 0.006213 BFGS: 110 17:44:21 -702.219120 0.006209 BFGS: 111 17:44:22 -702.219062 0.005855 BFGS: 112 17:44:22 -702.219052 0.005783 BFGS: 113 17:44:22 -702.219159 0.005328 BFGS: 114 17:44:23 -702.219228 0.004655 BFGS: 115 17:44:23 -702.219283 0.004311 BFGS: 116 17:44:24 -702.219304 0.004215 BFGS: 117 17:44:24 -702.219296 0.003963 BFGS: 118 17:44:25 -702.219274 0.003597 BFGS: 119 17:44:25 -702.219249 0.003544 BFGS: 120 17:44:26 -702.219119 0.003759 BFGS: 121 17:44:26 -702.219179 0.003346 BFGS: 122 17:44:27 -702.219192 0.002756 BFGS: 123 17:44:27 -702.219220 0.002662 BFGS: 124 17:44:27 -702.219305 0.002590 BFGS: 125 17:44:27 -702.219305 0.002597 BFGS: 126 17:44:28 -702.219237 0.002693 BFGS: 127 17:44:28 -702.219221 0.001980 BFGS: 128 17:44:28 -702.219215 0.001332 BFGS: 129 17:44:29 -702.219218 0.001019 BFGS: 130 17:44:29 -702.219219 0.000907 BFGS: 131 17:44:30 -702.219227 0.000763 BFGS: 132 17:44:30 -702.219233 0.000558 BFGS: 133 17:44:30 -702.219237 0.000587 BFGS: 134 17:44:30 -702.219232 0.000627 BFGS: 135 17:44:31 -702.219228 0.000513 BFGS: 136 17:44:31 -702.219231 0.000494 BFGS: 137 17:44:31 -702.219229 0.000476 BFGS: 138 17:44:31 -702.219234 0.000459 BFGS: 139 17:44:32 -702.219232 0.000440 BFGS: 140 17:44:32 -702.219235 0.000417 BFGS: 141 17:44:32 -702.219230 0.000386 BFGS: 142 17:44:32 -702.219228 0.000350 BFGS: 143 17:44:32 -702.219223 0.000329 BFGS: 144 17:44:33 -702.219223 0.000312 BFGS: 145 17:44:34 -702.219224 0.000285 BFGS: 146 17:44:34 -702.219229 0.000301 BFGS: 147 17:44:35 -702.219237 0.000283 BFGS: 148 17:44:35 -702.219228 0.000244 BFGS: 149 17:44:36 -702.219232 0.000260 BFGS: 150 17:44:36 -702.219231 0.000260 BFGS: 151 17:44:36 -702.219231 0.000263 BFGS: 152 17:44:37 -702.219232 0.000208 BFGS: 153 17:44:37 -702.219227 0.000234 BFGS: 154 17:44:37 -702.219229 0.000286 BFGS: 155 17:44:38 -702.219224 0.000291 BFGS: 156 17:44:38 -702.219228 0.000192 BFGS: 157 17:44:39 -702.219233 0.000142 BFGS: 158 17:44:39 -702.219227 0.000130 BFGS: 159 17:44:40 -702.219223 0.000101 BFGS: 160 17:44:40 -702.219228 0.000086 BFGS: 161 17:44:41 -702.219222 0.000075 BFGS: 162 17:44:41 -702.219227 0.000074 BFGS: 163 17:44:42 -702.219227 0.000074 BFGS: 164 17:44:42 -702.219223 0.000074 BFGS: 165 17:44:42 -702.219227 0.000051 BFGS: 166 17:44:43 -702.219227 0.000051 BFGS: 167 17:44:43 -702.219225 0.000047 BFGS: 168 17:44:43 -702.219225 0.000039 BFGS: 169 17:44:44 -702.219226 0.000038 BFGS: 170 17:44:45 -702.219230 0.000037 BFGS: 171 17:44:45 -702.219228 0.000035 BFGS: 172 17:44:45 -702.219233 0.000033 BFGS: 173 17:44:46 -702.219228 0.000031 BFGS: 174 17:44:47 -702.219228 0.000039 BFGS: 175 17:44:47 -702.219227 0.000051 BFGS: 176 17:44:47 -702.219234 0.000047 BFGS: 177 17:44:47 -702.219232 0.000036 BFGS: 178 17:44:48 -702.219230 0.000035 BFGS: 179 17:44:48 -702.219227 0.000039 BFGS: 180 17:44:49 -702.219225 0.000045 BFGS: 181 17:44:49 -702.219227 0.000037 BFGS: 182 17:44:50 -702.219227 0.000030 BFGS: 183 17:44:50 -702.219227 0.000023 BFGS: 184 17:44:50 -702.219221 0.000018 BFGS: 185 17:44:51 -702.219227 0.000019 BFGS: 186 17:44:51 -702.219226 0.000018 BFGS: 187 17:44:52 -702.219227 0.000015 BFGS: 188 17:44:52 -702.219226 0.000011 BFGS: 189 17:44:53 -702.219227 0.000007 BFGS: 190 17:44:53 -702.219228 0.000007 BFGS: 191 17:44:53 -702.219227 0.000006 BFGS: 192 17:44:54 -702.219222 0.000006 BFGS: 193 17:44:54 -702.219225 0.000004 BFGS: 194 17:44:55 -702.219235 0.000003 BFGS: 195 17:44:55 -702.219226 0.000002 BFGS: 196 17:44:55 -702.219231 0.000002 BFGS: 197 17:44:55 -702.219227 0.000002 BFGS: 198 17:44:56 -702.219229 0.000001 BFGS: 199 17:44:56 -702.219231 0.000002 BFGS: 200 17:44:57 -702.219232 0.000002 BFGS: 201 17:44:57 -702.219223 0.000001 BFGS: 202 17:44:58 -702.219225 0.000001 BFGS: 203 17:44:58 -702.219228 0.000001 BFGS: 204 17:44:58 -702.219227 0.000001 BFGS: 205 17:44:59 -702.219224 0.000001 BFGS: 206 17:44:59 -702.219224 0.000001 BFGS: 207 17:45:00 -702.219229 0.000001 BFGS: 208 17:45:01 -702.219223 0.000001 BFGS: 209 17:45:02 -702.219224 0.000001 BFGS: 210 17:45:02 -702.219223 0.000000 BFGS: 211 17:45:03 -702.219222 0.000001 BFGS: 212 17:45:03 -702.219222 0.000001 BFGS: 213 17:45:03 -702.219223 0.000001 BFGS: 214 17:45:04 -702.219223 0.000000 BFGS: 215 17:45:04 -702.219223 0.000001 BFGS: 216 17:45:04 -702.219222 0.000001 BFGS: 217 17:45:04 -702.219225 0.000001 BFGS: 218 17:45:05 -702.219224 0.000001 BFGS: 219 17:45:05 -702.219223 0.000001 BFGS: 220 17:45:06 -702.219224 0.000001 BFGS: 221 17:45:07 -702.219222 0.000001 BFGS: 222 17:45:07 -702.219219 0.000001 BFGS: 223 17:45:07 -702.219225 0.000001 BFGS: 224 17:45:08 -702.219226 0.000001 BFGS: 225 17:45:08 -702.219219 0.000001 BFGS: 226 17:45:08 -702.219224 0.000001 BFGS: 227 17:45:09 -702.219223 0.000001 BFGS: 228 17:45:10 -702.219220 0.000001 BFGS: 229 17:45:10 -702.219223 0.000001 BFGS: 230 17:45:11 -702.219223 0.000001 BFGS: 231 17:45:11 -702.219222 0.000000 BFGS: 232 17:45:11 -702.219224 0.000001 BFGS: 233 17:45:12 -702.219221 0.000001 BFGS: 234 17:45:12 -702.219222 0.000001 BFGS: 235 17:45:13 -702.219226 0.000001 BFGS: 236 17:45:13 -702.219225 0.000000 BFGS: 237 17:45:13 -702.219223 0.000001 BFGS: 238 17:45:14 -702.219220 0.000000 BFGS: 239 17:45:14 -702.219225 0.000001 BFGS: 240 17:45:14 -702.219221 0.000001 BFGS: 241 17:45:15 -702.219222 0.000000 BFGS: 242 17:45:15 -702.219223 0.000000 BFGS: 243 17:45:16 -702.219221 0.000000 BFGS: 244 17:45:16 -702.219224 0.000001 BFGS: 245 17:45:17 -702.219222 0.000001 BFGS: 246 17:45:18 -702.219222 0.000000 BFGS: 247 17:45:18 -702.219222 0.000001 BFGS: 248 17:45:19 -702.219225 0.000001 BFGS: 249 17:45:19 -702.219225 0.000001 BFGS: 250 17:45:20 -702.219220 0.000001 BFGS: 251 17:45:20 -702.219220 0.000000 BFGS: 252 17:45:20 -702.219224 0.000001 BFGS: 253 17:45:20 -702.219224 0.000001 BFGS: 254 17:45:21 -702.219221 0.000001 BFGS: 255 17:45:22 -702.219223 0.000000 BFGS: 256 17:45:22 -702.219222 0.000000 BFGS: 257 17:45:24 -702.219221 0.000001 BFGS: 258 17:45:25 -702.219226 0.000001 BFGS: 259 17:45:25 -702.219224 0.000000 BFGS: 260 17:45:26 -702.219223 0.000001 BFGS: 261 17:45:27 -702.219223 0.000001 BFGS: 262 17:45:27 -702.219222 0.000001 BFGS: 263 17:45:28 -702.219225 0.000001 BFGS: 264 17:45:28 -702.219224 0.000000 BFGS: 265 17:45:28 -702.219221 0.000001 BFGS: 266 17:45:29 -702.219225 0.000001 BFGS: 267 17:45:29 -702.219219 0.000001 BFGS: 268 17:45:29 -702.219224 0.000001 BFGS: 269 17:45:29 -702.219223 0.000001 BFGS: 270 17:45:30 -702.219223 0.000001 BFGS: 271 17:45:30 -702.219222 0.000000 BFGS: 272 17:45:30 -702.219226 0.000001 BFGS: 273 17:45:31 -702.219219 0.000000 BFGS: 274 17:45:32 -702.219223 0.000000 BFGS: 275 17:45:32 -702.219223 0.000000 BFGS: 276 17:45:32 -702.219222 0.000001 BFGS: 277 17:45:33 -702.219223 0.000001 BFGS: 278 17:45:33 -702.219223 0.000001 BFGS: 279 17:45:34 -702.219221 0.000000 BFGS: 280 17:45:34 -702.219224 0.000001 BFGS: 281 17:45:34 -702.219222 0.000001 BFGS: 282 17:45:35 -702.219223 0.000000 BFGS: 283 17:45:35 -702.219221 0.000001 BFGS: 284 17:45:35 -702.219225 0.000001 BFGS: 285 17:45:35 -702.219222 0.000000 BFGS: 286 17:45:36 -702.219224 0.000000 BFGS: 287 17:45:36 -702.219219 0.000001 BFGS: 288 17:45:36 -702.219224 0.000001 BFGS: 289 17:45:36 -702.219223 0.000001 BFGS: 290 17:45:37 -702.219223 0.000001 BFGS: 291 17:45:37 -702.219220 0.000001 BFGS: 292 17:45:37 -702.219226 0.000001 BFGS: 293 17:45:37 -702.219219 0.000000 BFGS: 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-702.219220 0.000000 BFGS: 9998 18:18:55 -702.219226 0.000001 BFGS: 9999 18:18:56 -702.219220 0.000000 BFGS: 10000 18:18:56 -702.219224 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.796506006585374e-07 eV/Angstrom Maximum stress component: 6.2217180854574854e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.63245036e-01 6.98719731e-01 4.09534570e-01] [6.36754964e-01 3.01280269e-01 5.90465430e-01] [2.99917468e-01 3.72683185e-02 4.79126219e-01] [7.00082532e-01 9.62731682e-01 5.20873781e-01] [6.35009812e-02 3.36768201e-01 4.57787381e-01] [9.36499019e-01 6.63231799e-01 5.42212619e-01] [5.36991063e-01 4.00033714e-01 4.30678452e-01] [4.63008937e-01 5.99966286e-01 5.69321548e-01] [6.44104118e-01 8.40902511e-01 1.03777402e-02] [3.55895882e-01 1.59097489e-01 9.89622260e-01] [9.17289754e-01 7.43712160e-01 3.57974961e-01] [8.27102461e-02 2.56287840e-01 6.42025039e-01] [6.19889347e-01 5.31833809e-02 3.42739352e-01] [3.80110653e-01 9.46816619e-01 6.57260648e-01] [1.33121154e-01 1.22302880e-01 3.10780874e-01] [8.66878846e-01 8.77697120e-01 6.89219126e-01] [9.39990453e-01 3.88267585e-01 2.78709809e-01] [6.00095471e-02 6.11732415e-01 7.21290191e-01] [1.17042305e-01 7.86728348e-01 4.14772795e-02] [8.82957695e-01 2.13271652e-01 9.58522721e-01] [2.95987661e-01 5.12308647e-01 7.86234271e-02] [7.04012339e-01 4.87691353e-01 9.21376573e-01] [7.74504883e-01 4.54732675e-01 1.05395532e-01] [2.25495117e-01 5.45267325e-01 8.94604468e-01] [6.12693303e-02 1.40872404e-01 1.26858806e-01] [9.38730670e-01 8.59127596e-01 8.73141194e-01] [5.25991968e-01 8.51401579e-02 1.60697953e-01] [4.74008032e-01 9.14859842e-01 8.39302047e-01] [7.16984214e-01 8.16606621e-01 1.96415229e-01] [2.83015786e-01 1.83393379e-01 8.03584771e-01] [2.04235920e-01 7.49038756e-01 2.23943916e-01] [7.95764080e-01 2.50961244e-01 7.76056084e-01] [4.87685812e-01 4.47436658e-01 2.44221319e-01] [5.12314188e-01 5.52563342e-01 7.55778681e-01] [1.00000000e+00 1.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 4.09007820e-17] [4.17923456e-01 2.99080573e-01 1.13559122e-01] [5.82076544e-01 7.00919427e-01 8.86440878e-01] [4.19706223e-01 7.99323326e-01 1.13582041e-01] [5.80293777e-01 2.00676674e-01 8.86417959e-01] [8.33666024e-01 1.03773244e-01 2.27898156e-01] [1.66333976e-01 8.96226756e-01 7.72101844e-01] [8.43047168e-01 6.02146853e-01 2.24324301e-01] [1.56952832e-01 3.97853147e-01 7.75675699e-01] [2.64069251e-01 9.12456938e-01 3.36653206e-01] [7.35930749e-01 8.75430615e-02 6.63346794e-01] [2.52368079e-01 4.12545026e-01 3.39613042e-01] [7.47631921e-01 5.87454974e-01 6.60386958e-01] [6.97848937e-01 6.99946389e-01 4.56356026e-01] [3.02151063e-01 3.00053611e-01 5.43643974e-01] [7.15317995e-01 2.07314250e-01 4.56283891e-01] [2.84682005e-01 7.92685750e-01 5.43716109e-01]] cellpar = Cell([[5.53337863470883, 0.05779077915690316, 0.017328680505864964], [-2.1937645118303783, 6.60855901333962, 0.1279447889439285], [0.022710090021448113, -1.38122041279873, 14.222743254116907]]) forces = [[-1.01314831e-08 -4.09051664e-10 -3.46202821e-08] [ 1.01314831e-08 4.09051664e-10 3.46202821e-08] [ 1.40679055e-08 -1.38276416e-08 3.80843784e-08] [-1.40679055e-08 1.38276416e-08 -3.80843784e-08] [-5.45307652e-08 6.68014219e-08 -2.17161796e-07] [ 5.45307652e-08 -6.68014219e-08 2.17161796e-07] [ 2.68796626e-08 -3.18639983e-08 -1.00422837e-07] [-2.68796626e-08 3.18639983e-08 1.00422837e-07] [-2.96424018e-08 1.35037080e-08 -3.70032627e-08] [ 2.96424018e-08 -1.35037080e-08 3.70032627e-08] [-2.42772820e-08 6.04517963e-08 -9.86845397e-08] [ 2.42772820e-08 -6.04517963e-08 9.86845397e-08] [ 7.94198280e-08 2.04340697e-08 -1.03721388e-07] [-7.94198280e-08 -2.04340697e-08 1.03721388e-07] [ 1.24144935e-07 1.18367999e-07 -1.11092865e-07] [-1.24144935e-07 -1.18367999e-07 1.11092865e-07] [-1.42968581e-07 -1.32137464e-07 8.07362959e-08] [ 1.42968581e-07 1.32137464e-07 -8.07362959e-08] [ 4.38249889e-08 -8.99916918e-09 6.66843763e-08] [-4.38249889e-08 8.99916918e-09 -6.66843763e-08] [-6.13748757e-10 -6.16496359e-08 2.43379570e-08] [ 6.13748757e-10 6.16496359e-08 -2.43379570e-08] [ 8.38900332e-08 9.86178113e-08 5.75493374e-08] [-8.38900332e-08 -9.86178113e-08 -5.75493374e-08] [ 2.74148776e-08 3.99061313e-08 -3.86643199e-08] [-2.74148776e-08 -3.99061313e-08 3.86643199e-08] [-5.43347433e-08 8.55919056e-08 -3.02733108e-08] [ 5.43347433e-08 -8.55919056e-08 3.02733108e-08] [-7.77412017e-08 -4.21872087e-09 8.02549657e-08] [ 7.77412017e-08 4.21872087e-09 -8.02549657e-08] [ 1.59965692e-08 -5.82846342e-08 -7.44751476e-08] [-1.59965692e-08 5.82846342e-08 7.44751476e-08] [ 1.05017903e-07 -6.15206720e-08 -5.53014339e-08] [-1.05017903e-07 6.15206720e-08 5.53014339e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.85493088e-09 -3.84869789e-08 1.93976897e-08] [-1.85493088e-09 3.84869789e-08 -1.93976897e-08] [-2.94114845e-07 -2.70874011e-07 -2.33535310e-07] [ 2.94114845e-07 2.70874011e-07 2.33535310e-07] [ 6.45768553e-08 4.79650601e-07 -8.60057208e-09] [-6.45768553e-08 -4.79650601e-07 8.60057208e-09] [ 3.55936610e-07 1.82039466e-07 3.25397264e-07] [-3.55936610e-07 -1.82039466e-07 -3.25397264e-07] [-1.34610956e-07 -2.88424818e-07 5.53506656e-08] [ 1.34610956e-07 2.88424818e-07 -5.53506656e-08] [ 1.17351188e-07 -1.30871354e-07 -9.89896748e-09] [-1.17351188e-07 1.30871354e-07 9.89896748e-09] [ 6.59758230e-08 -4.85252884e-08 -1.04067618e-08] [-6.59758230e-08 4.85252884e-08 1.04067618e-08] [-2.30325526e-07 5.62085220e-08 1.00927938e-09] [ 2.30325526e-07 -5.62085220e-08 -1.00927938e-09]] stress = [ 6.22171809e-09 1.79654972e-09 5.75485580e-10 -5.37111866e-10 1.39877825e-09 -1.60097576e-09] energy per atom = -13.504215845488913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0