element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_aP102_2_33i_18i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.2841', '0.62702192', '1.1173875', '105.9878', '71.8804', '107.542', '0.17220044', '0.99797909', '0.6315218', '0.49906618', '0.057820806', '0.79148375', '0.4431569', '0.55908412', '0.096876329', '0.28706358', '0.099593406', '0.79347286', '0.66086095', '0.5205473', '0.092108655', '0.61615401', '0.11751286', '0.95072032', '0.048537266', '0.89260745', '0.80780981', '0.034428219', '0.53647992', '0.32451296', '0.77466269', '0.61221045', '0.25275141', '0.36074722', '0.18406027', '0.98709913', '0.10665029', '0.58877744', '0.49728029', '0.22906554', '0.67435721', '0.66213053', '0.82938789', '0.70386903', '0.451062', '0.10115459', '0.88195818', '0.42752465', '0.61844209', '0.74488282', '0.45037763', '0.32322976', '0.83752577', '0.41943115', '0.27697215', '0.46512645', '0.29445693', '0.43727944', '0.25843728', '0.17057724', '0.55888016', '0.36037422', '0.33463779', '0.71429817', '0.21586935', '0.13033346', '0.10382682', '0.28366717', '0.92192118', '0.83936169', '0.31964737', '0.95859764', '0.77903822', '0.93652977', '0.83217015', '0.89035154', '0.015253959', '0.99732669', '0.15452949', '0.38612993', '0.12511729', '0.77234748', '0.2188899', '0.76091815', '0.95233167', '0.42543358', '0.12468759', '0.98755421', '0.1798846', '0.75542818', '0.94583998', '0.79801094', '0.61956211', '0.37769824', '0.54145232', '0.46764195', '0.70048894', '0.86188691', '0.65843738', '0.43941765', '0.94602582', '0.59047924', '0.50345889', '0.64538458', '0.28995063', '0.96188475', '0.66916242', '0.47142457', '0.086193608', '0.73330624', '0.65883752', '0.14229036', '0.13081888', '0.77390357', '0.20670685', '0.66225563', '0.36073197', '0.75215154', '0.93588341', '0.50734106', '0.69060799', '0.52973611', '0.39053737', '0.62945114', '0.0060182892', '0.80805718', '0.41540451', '0.40765231', '0.32814047', '0.47617149', '0.80790038', '0.44376107', '0.5344649', '0.33077563', '0.027462958', '0.41699113', '0.27345574', '0.84110824', '0.36138085', '0.86627021', '0.72686295', '0.2936567', '0.33668042', '0.13889648', '0.74815235', '0.066594897', '0.99186122', '0.80531936', '0.4728004', '0.10720037', '0.87255889', '0.99710768', '0.69355234', '0.080620574', '0.59720556', '0.17289919', '0.024237779', '0.19135325', '0.057562238'] 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', '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'] representative atom coordinates = [[0.17220044 0.99797909 0.6315218 ] [0.49906618 0.05782081 0.79148375] [0.4431569 0.55908412 0.09687633] [0.28706358 0.09959341 0.79347286] [0.66086095 0.5205473 0.09210865] [0.61615401 0.11751286 0.95072032] [0.04853727 0.89260745 0.80780981] [0.03442822 0.53647992 0.32451296] [0.77466269 0.61221045 0.25275141] [0.36074722 0.18406027 0.98709913] [0.10665029 0.58877744 0.49728029] [0.22906554 0.67435721 0.66213053] [0.82938789 0.70386903 0.451062 ] [0.10115459 0.88195818 0.42752465] [0.61844209 0.74488282 0.45037763] [0.32322976 0.83752577 0.41943115] [0.27697215 0.46512645 0.29445693] [0.43727944 0.25843728 0.17057724] [0.55888016 0.36037422 0.33463779] [0.71429817 0.21586935 0.13033346] [0.10382682 0.28366717 0.92192118] [0.83936169 0.31964737 0.95859764] [0.77903822 0.93652977 0.83217015] [0.89035154 0.01525396 0.99732669] [0.15452949 0.38612993 0.12511729] [0.77234748 0.2188899 0.76091815] [0.95233167 0.42543358 0.12468759] [0.98755421 0.1798846 0.75542818] [0.94583998 0.79801094 0.61956211] [0.37769824 0.54145232 0.46764195] [0.70048894 0.86188691 0.65843738] [0.43941765 0.94602582 0.59047924] [0.50345889 0.64538458 0.28995063] [0.96188475 0.66916242 0.47142457] [0.08619361 0.73330624 0.65883752] [0.14229036 0.13081888 0.77390357] [0.20670685 0.66225563 0.36073197] [0.75215154 0.93588341 0.50734106] [0.69060799 0.52973611 0.39053737] [0.62945114 0.00601829 0.80805718] [0.41540451 0.40765231 0.32814047] [0.47617149 0.80790038 0.44376107] [0.5344649 0.33077563 0.02746296] [0.41699113 0.27345574 0.84110824] [0.36138085 0.86627021 0.72686295] [0.2936567 0.33668042 0.13889648] [0.74815235 0.0665949 0.99186122] [0.80531936 0.4728004 0.10720037] [0.87255889 0.99710768 0.69355234] [0.08062057 0.59720556 0.17289919] [0.02423778 0.19135325 0.05756224]] spacegroup = 2 cell = [[12.2841, 0, 0], [-2.3215405601967, 7.3442096366703, 0], [4.2688386249538, -2.6156030754322, 12.780510887906]] ========================================= Step Time Energy fmax BFGS: 0 22:13:02 -1380.039571 3.194889 BFGS: 1 22:13:02 -1383.019877 1.889332 BFGS: 2 22:13:02 -1384.773323 1.439821 BFGS: 3 22:13:02 -1385.408677 1.412749 BFGS: 4 22:13:02 -1385.761554 1.400871 BFGS: 5 22:13:02 -1386.055106 1.387600 BFGS: 6 22:13:02 -1386.282923 1.374055 BFGS: 7 22:13:02 -1386.481995 1.359710 BFGS: 8 22:13:02 -1386.670107 1.341787 BFGS: 9 22:13:03 -1386.852387 1.329376 BFGS: 10 22:13:03 -1387.030650 1.313693 BFGS: 11 22:13:03 -1387.205853 1.297854 BFGS: 12 22:13:03 -1387.378319 1.281920 BFGS: 13 22:13:04 -1387.548003 1.265943 BFGS: 14 22:13:05 -1387.715117 1.249948 BFGS: 15 22:13:06 -1387.880008 1.233972 BFGS: 16 22:13:07 -1388.042629 1.218020 BFGS: 17 22:13:07 -1388.203118 1.202107 BFGS: 18 22:13:10 -1388.361529 1.186231 BFGS: 19 22:13:10 -1388.518049 1.170394 BFGS: 20 22:13:11 -1388.672939 1.154596 BFGS: 21 22:13:11 -1388.825886 1.138842 BFGS: 22 22:13:11 -1388.977564 1.123126 BFGS: 23 22:13:12 -1389.127363 1.107438 BFGS: 24 22:13:13 -1389.275601 1.091767 BFGS: 25 22:13:13 -1389.422456 1.076121 BFGS: 26 22:13:14 -1389.568177 1.057461 BFGS: 27 22:13:14 -1389.712871 1.044917 BFGS: 28 22:13:14 -1389.855553 1.029286 BFGS: 29 22:13:15 -1389.997030 1.010622 BFGS: 30 22:13:16 -1390.137467 0.998080 BFGS: 31 22:13:16 -1390.275983 0.982431 BFGS: 32 22:13:17 -1390.413251 0.966778 BFGS: 33 22:13:17 -1390.549386 0.951115 BFGS: 34 22:13:17 -1390.683907 0.935418 BFGS: 35 22:13:17 -1390.817228 0.919696 BFGS: 36 22:13:17 -1390.949577 0.903947 BFGS: 37 22:13:18 -1391.080163 0.885071 BFGS: 38 22:13:18 -1391.209737 0.872358 BFGS: 39 22:13:18 -1391.337406 0.853366 BFGS: 40 22:13:18 -1391.464186 0.837470 BFGS: 41 22:13:19 -1391.589459 0.821508 BFGS: 42 22:13:19 -1391.712907 0.805479 BFGS: 43 22:13:20 -1391.835122 0.789401 BFGS: 44 22:13:21 -1391.956000 0.771380 BFGS: 45 22:13:22 -1392.075336 0.757082 BFGS: 46 22:13:22 -1392.192804 0.738919 BFGS: 47 22:13:22 -1392.308817 0.724497 BFGS: 48 22:13:23 -1392.422747 0.708087 BFGS: 49 22:13:23 -1392.535343 0.691625 BFGS: 50 22:13:24 -1392.645986 0.675088 BFGS: 51 22:13:25 -1392.754938 0.658485 BFGS: 52 22:13:25 -1392.862294 0.641816 BFGS: 53 22:13:26 -1392.967866 0.625068 BFGS: 54 22:13:27 -1393.071642 0.608250 BFGS: 55 22:13:27 -1393.173735 0.589471 BFGS: 56 22:13:27 -1393.274211 0.574423 BFGS: 57 22:13:28 -1393.372427 0.557382 BFGS: 58 22:13:29 -1393.468828 0.540277 BFGS: 59 22:13:30 -1393.563397 0.523113 BFGS: 60 22:13:31 -1393.655862 0.503980 BFGS: 61 22:13:32 -1393.746599 0.488595 BFGS: 62 22:13:33 -1393.835103 0.471234 BFGS: 63 22:13:34 -1393.921601 0.453818 BFGS: 64 22:13:36 -1394.005674 0.436347 BFGS: 65 22:13:38 -1394.087817 0.418830 BFGS: 66 22:13:38 -1394.168006 0.401283 BFGS: 67 22:13:40 -1394.245605 0.383694 BFGS: 68 22:13:41 -1394.321602 0.366095 BFGS: 69 22:13:42 -1394.394988 0.348481 BFGS: 70 22:13:42 -1394.466546 0.330870 BFGS: 71 22:13:43 -1394.535700 0.313267 BFGS: 72 22:13:43 -1394.602684 0.295718 BFGS: 73 22:13:44 -1394.667302 0.278223 BFGS: 74 22:13:44 -1394.729381 0.260898 BFGS: 75 22:13:45 -1394.789409 0.246724 BFGS: 76 22:13:45 -1394.846798 0.233250 BFGS: 77 22:13:46 -1394.901741 0.222366 BFGS: 78 22:13:46 -1394.954613 0.210597 BFGS: 79 22:13:47 -1395.005109 0.202101 BFGS: 80 22:13:48 -1395.052951 0.191992 BFGS: 81 22:13:48 -1395.098855 0.185692 BFGS: 82 22:13:49 -1395.142580 0.179127 BFGS: 83 22:13:49 -1395.183840 0.173978 BFGS: 84 22:13:50 -1395.223000 0.168950 BFGS: 85 22:13:50 -1395.259424 0.163518 BFGS: 86 22:13:51 -1395.294086 0.157980 BFGS: 87 22:13:51 -1395.326583 0.156618 BFGS: 88 22:13:52 -1395.357425 0.161266 BFGS: 89 22:13:53 -1395.386793 0.173282 BFGS: 90 22:13:53 -1395.414746 0.184471 BFGS: 91 22:13:54 -1395.442150 0.197177 BFGS: 92 22:13:54 -1395.470059 0.209324 BFGS: 93 22:13:55 -1395.499886 0.219296 BFGS: 94 22:13:55 -1395.531681 0.221043 BFGS: 95 22:13:56 -1395.547865 0.205695 BFGS: 96 22:13:57 -1395.552342 0.187408 BFGS: 97 22:13:57 -1395.551505 0.173337 BFGS: 98 22:13:59 -1395.546620 0.158585 BFGS: 99 22:13:59 -1395.539303 0.158140 BFGS: 100 22:14:00 -1395.534157 0.159615 BFGS: 101 22:14:01 -1395.534682 0.158983 BFGS: 102 22:14:02 -1395.545618 0.153084 BFGS: 103 22:14:03 -1395.559916 0.145667 BFGS: 104 22:14:03 -1395.574932 0.138450 BFGS: 105 22:14:04 -1395.589919 0.131833 BFGS: 106 22:14:04 -1395.604415 0.125941 BFGS: 107 22:14:05 -1395.618154 0.126495 BFGS: 108 22:14:06 -1395.631145 0.129346 BFGS: 109 22:14:07 -1395.643744 0.131194 BFGS: 110 22:14:08 -1395.655527 0.131620 BFGS: 111 22:14:09 -1395.666571 0.130334 BFGS: 112 22:14:10 -1395.676857 0.127157 BFGS: 113 22:14:11 -1395.686205 0.123711 BFGS: 114 22:14:12 -1395.694562 0.115976 BFGS: 115 22:14:13 -1395.701925 0.104904 BFGS: 116 22:14:14 -1395.708659 0.094778 BFGS: 117 22:14:14 -1395.714271 0.097231 BFGS: 118 22:14:16 -1395.718864 0.102055 BFGS: 119 22:14:17 -1395.722588 0.104190 BFGS: 120 22:14:17 -1395.725977 0.103462 BFGS: 121 22:14:18 -1395.728721 0.099679 BFGS: 122 22:14:18 -1395.731066 0.094479 BFGS: 123 22:14:19 -1395.732989 0.090367 BFGS: 124 22:14:19 -1395.734754 0.082560 BFGS: 125 22:14:20 -1395.735527 0.069526 BFGS: 126 22:14:20 -1395.737551 0.051152 BFGS: 127 22:14:21 -1395.741386 0.057425 BFGS: 128 22:14:22 -1395.749991 0.066062 BFGS: 129 22:14:22 -1395.756948 0.055792 BFGS: 130 22:14:23 -1395.762187 0.045952 BFGS: 131 22:14:23 -1395.765317 0.045348 BFGS: 132 22:14:24 -1395.765890 0.043226 BFGS: 133 22:14:24 -1395.764274 0.041851 BFGS: 134 22:14:24 -1395.762550 0.040844 BFGS: 135 22:14:25 -1395.761452 0.039779 BFGS: 136 22:14:25 -1395.760595 0.037315 BFGS: 137 22:14:26 -1395.762289 0.036228 BFGS: 138 22:14:27 -1395.765274 0.037036 BFGS: 139 22:14:27 -1395.766573 0.036542 BFGS: 140 22:14:28 -1395.771724 0.037670 BFGS: 141 22:14:28 -1395.771242 0.037431 BFGS: 142 22:14:29 -1395.764992 0.034846 BFGS: 143 22:14:29 -1395.766206 0.032591 BFGS: 144 22:14:30 -1395.767082 0.030075 BFGS: 145 22:14:31 -1395.769766 0.033444 BFGS: 146 22:14:31 -1395.772368 0.038533 BFGS: 147 22:14:32 -1395.773020 0.036507 BFGS: 148 22:14:32 -1395.774694 0.029013 BFGS: 149 22:14:32 -1395.776753 0.029670 BFGS: 150 22:14:33 -1395.779194 0.026195 BFGS: 151 22:14:34 -1395.782046 0.027524 BFGS: 152 22:14:34 -1395.783883 0.027309 BFGS: 153 22:14:35 -1395.786514 0.030839 BFGS: 154 22:14:36 -1395.786728 0.030549 BFGS: 155 22:14:37 -1395.785637 0.028522 BFGS: 156 22:14:37 -1395.784603 0.030337 BFGS: 157 22:14:38 -1395.781859 0.033111 BFGS: 158 22:14:38 -1395.783131 0.033273 BFGS: 159 22:14:38 -1395.787354 0.036470 BFGS: 160 22:14:39 -1395.789950 0.039669 BFGS: 161 22:14:39 -1395.792968 0.037625 BFGS: 162 22:14:40 -1395.794081 0.029775 BFGS: 163 22:14:40 -1395.793510 0.026126 BFGS: 164 22:14:41 -1395.791059 0.023147 BFGS: 165 22:14:41 -1395.790183 0.017556 BFGS: 166 22:14:42 -1395.790971 0.015395 BFGS: 167 22:14:43 -1395.791179 0.015757 BFGS: 168 22:14:44 -1395.791890 0.014908 BFGS: 169 22:14:44 -1395.793892 0.017779 BFGS: 170 22:14:44 -1395.794129 0.017967 BFGS: 171 22:14:45 -1395.794723 0.018254 BFGS: 172 22:14:46 -1395.794846 0.018082 BFGS: 173 22:14:47 -1395.794890 0.019060 BFGS: 174 22:14:48 -1395.793338 0.015957 BFGS: 175 22:14:49 -1395.793069 0.013387 BFGS: 176 22:14:51 -1395.793739 0.013976 BFGS: 177 22:14:52 -1395.793502 0.013169 BFGS: 178 22:14:53 -1395.792773 0.012271 BFGS: 179 22:14:53 -1395.792743 0.010402 BFGS: 180 22:14:54 -1395.791883 0.010173 BFGS: 181 22:14:55 -1395.792405 0.009464 BFGS: 182 22:14:56 -1395.793518 0.009505 BFGS: 183 22:14:57 -1395.794864 0.008957 BFGS: 184 22:14:58 -1395.795415 0.007596 BFGS: 185 22:14:58 -1395.796113 0.007474 BFGS: 186 22:14:59 -1395.796036 0.006835 BFGS: 187 22:15:00 -1395.795649 0.005990 BFGS: 188 22:15:01 -1395.795326 0.006058 BFGS: 189 22:15:01 -1395.795189 0.005176 BFGS: 190 22:15:02 -1395.795145 0.004619 BFGS: 191 22:15:02 -1395.795171 0.003502 BFGS: 192 22:15:03 -1395.795210 0.003074 BFGS: 193 22:15:05 -1395.795256 0.003168 BFGS: 194 22:15:07 -1395.795295 0.003030 BFGS: 195 22:15:08 -1395.795310 0.002365 BFGS: 196 22:15:10 -1395.795334 0.002118 BFGS: 197 22:15:12 -1395.795255 0.002072 BFGS: 198 22:15:13 -1395.795164 0.002024 BFGS: 199 22:15:14 -1395.795157 0.003041 BFGS: 200 22:15:16 -1395.790473 0.041258 BFGS: 201 22:15:16 -1395.794915 0.002134 BFGS: 202 22:15:18 -1395.795019 0.002021 BFGS: 203 22:15:18 -1395.795043 0.002004 BFGS: 204 22:15:19 -1395.795075 0.001962 BFGS: 205 22:15:19 -1395.795065 0.001931 BFGS: 206 22:15:20 -1395.795081 0.002869 BFGS: 207 22:15:21 -1395.794539 0.006142 BFGS: 208 22:15:21 -1395.794987 0.001844 BFGS: 209 22:15:22 -1395.795016 0.001866 BFGS: 210 22:15:23 -1395.795035 0.001862 BFGS: 211 22:15:23 -1395.795056 0.001815 BFGS: 212 22:15:24 -1395.795052 0.001751 BFGS: 213 22:15:25 -1395.795060 0.001641 BFGS: 214 22:15:26 -1395.795057 0.001496 BFGS: 215 22:15:27 -1395.795116 0.002626 BFGS: 216 22:15:28 -1395.795040 0.001961 BFGS: 217 22:15:29 -1395.795048 0.001685 BFGS: 218 22:15:29 -1395.795102 0.001235 BFGS: 219 22:15:30 -1395.795118 0.001180 BFGS: 220 22:15:30 -1395.795070 0.001299 BFGS: 221 22:15:31 -1395.795111 0.002551 BFGS: 222 22:15:32 -1395.795008 0.002017 BFGS: 223 22:15:32 -1395.795062 0.001002 BFGS: 224 22:15:33 -1395.795016 0.000747 BFGS: 225 22:15:34 -1395.795044 0.000554 BFGS: 226 22:15:34 -1395.795038 0.000685 BFGS: 227 22:15:35 -1395.795037 0.000707 BFGS: 228 22:15:36 -1395.794994 0.000590 BFGS: 229 22:15:37 -1395.795042 0.000466 BFGS: 230 22:15:38 -1395.795040 0.000365 BFGS: 231 22:15:39 -1395.794978 0.000368 BFGS: 232 22:15:40 -1395.794980 0.000370 BFGS: 233 22:15:40 -1395.794985 0.000367 BFGS: 234 22:15:40 -1395.794983 0.000356 BFGS: 235 22:15:41 -1395.794979 0.000342 BFGS: 236 22:15:42 -1395.794970 0.000330 BFGS: 237 22:15:43 -1395.795002 0.002281 BFGS: 238 22:15:43 -1395.794958 0.000466 BFGS: 239 22:15:44 -1395.794955 0.000311 BFGS: 240 22:15:44 -1395.794963 0.000315 BFGS: 241 22:15:44 -1395.794960 0.000314 BFGS: 242 22:15:45 -1395.794960 0.000308 BFGS: 243 22:15:45 -1395.794961 0.000298 BFGS: 244 22:15:46 -1395.795008 0.002243 BFGS: 245 22:15:47 -1395.795114 0.002221 BFGS: 246 22:15:47 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23:02:54 -1395.795161 0.002075 BFGS: 5039 23:02:54 -1395.795130 0.000054 BFGS: 5040 23:02:54 -1395.795161 0.002075 BFGS: 5041 23:02:55 -1395.795131 0.000054 BFGS: 5042 23:02:55 -1395.795128 0.000054 BFGS: 5043 23:02:55 -1395.795129 0.000054 BFGS: 5044 23:02:56 -1395.795128 0.000054 BFGS: 5045 23:02:57 -1395.795128 0.000054 BFGS: 5046 23:02:58 -1395.795128 0.000054 BFGS: 5047 23:02:59 -1395.795126 0.000054 BFGS: 5048 23:03:00 -1395.795127 0.000054 BFGS: 5049 23:03:01 -1395.795165 0.002075 BFGS: 5050 23:03:01 -1395.795163 0.002075 BFGS: 5051 23:03:02 -1395.795129 0.000054 BFGS: 5052 23:03:02 -1395.795128 0.000054 BFGS: 5053 23:03:03 -1395.795164 0.002075 BFGS: 5054 23:03:04 -1395.795128 0.000054 BFGS: 5055 23:03:04 -1395.795128 0.000054 BFGS: 5056 23:03:05 -1395.795127 0.000054 BFGS: 5057 23:03:05 -1395.795163 0.002075 BFGS: 5058 23:03:06 -1395.795164 0.002075 BFGS: 5059 23:03:06 -1395.795129 0.000054 BFGS: 5060 23:03:07 -1395.795127 0.000054 BFGS: 5061 23:03:07 -1395.795130 0.000054 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23:10:38 -1395.795129 0.000054 BFGS: 6274 23:10:39 -1395.795164 0.002075 BFGS: 6275 23:10:39 -1395.795130 0.000054 BFGS: 6276 23:10:39 -1395.795130 0.000054 BFGS: 6277 23:10:39 -1395.795133 0.000054 BFGS: 6278 23:10:39 -1395.795166 0.002075 BFGS: 6279 23:10:40 -1395.795132 0.000054 BFGS: 6280 23:10:40 -1395.795130 0.000054 BFGS: 6281 23:10:40 -1395.795131 0.000054 BFGS: 6282 23:10:40 -1395.795132 0.000054 BFGS: 6283 23:10:41 -1395.795131 0.000054 BFGS: 6284 23:10:41 -1395.795129 0.000054 BFGS: 6285 23:10:41 -1395.795132 0.000054 BFGS: 6286 23:10:41 -1395.795130 0.000054 BFGS: 6287 23:10:42 -1395.795132 0.000054 BFGS: 6288 23:10:42 -1395.795130 0.000054 BFGS: 6289 23:10:42 -1395.795133 0.000054 BFGS: 6290 23:10:42 -1395.795129 0.000054 BFGS: 6291 23:10:42 -1395.795132 0.000054 BFGS: 6292 23:10:43 -1395.795131 0.000054 BFGS: 6293 23:10:43 -1395.795166 0.002075 BFGS: 6294 23:10:43 -1395.795163 0.002075 BFGS: 6295 23:10:43 -1395.795130 0.000054 BFGS: 6296 23:10:44 -1395.795128 0.000054 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23:10:56 -1395.795164 0.002075 BFGS: 6369 23:10:57 -1395.795131 0.000054 BFGS: 6370 23:10:57 -1395.795131 0.000054 BFGS: 6371 23:10:58 -1395.795132 0.000054 BFGS: 6372 23:10:58 -1395.795161 0.002075 BFGS: 6373 23:10:58 -1395.795165 0.002075 BFGS: 6374 23:10:59 -1395.795129 0.000054 BFGS: 6375 23:10:59 -1395.795166 0.002075 BFGS: 6376 23:11:00 -1395.795132 0.000054 BFGS: 6377 23:11:00 -1395.795127 0.000054 BFGS: 6378 23:11:00 -1395.795136 0.000054 BFGS: 6379 23:11:01 -1395.795129 0.000054 BFGS: 6380 23:11:01 -1395.795130 0.000054 BFGS: 6381 23:11:02 -1395.795131 0.000054 BFGS: 6382 23:11:03 -1395.795132 0.000054 BFGS: 6383 23:11:03 -1395.795131 0.000054 BFGS: 6384 23:11:03 -1395.795130 0.000054 BFGS: 6385 23:11:04 -1395.795132 0.000054 BFGS: 6386 23:11:04 -1395.795163 0.002075 BFGS: 6387 23:11:04 -1395.795130 0.000054 BFGS: 6388 23:11:04 -1395.795133 0.000054 BFGS: 6389 23:11:04 -1395.795131 0.000054 BFGS: 6390 23:11:05 -1395.795132 0.000054 BFGS: 6391 23:11:05 -1395.795128 0.000054 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-1395.795131 0.000054 BFGS: 9860 23:30:10 -1395.795132 0.000054 BFGS: 9861 23:30:10 -1395.795134 0.000054 BFGS: 9862 23:30:10 -1395.795129 0.000054 BFGS: 9863 23:30:10 -1395.795133 0.000054 BFGS: 9864 23:30:10 -1395.795129 0.000054 BFGS: 9865 23:30:10 -1395.795135 0.000054 BFGS: 9866 23:30:10 -1395.795163 0.002075 BFGS: 9867 23:30:10 -1395.795132 0.000054 BFGS: 9868 23:30:10 -1395.795132 0.000054 BFGS: 9869 23:30:11 -1395.795130 0.000054 BFGS: 9870 23:30:11 -1395.795132 0.000054 BFGS: 9871 23:30:11 -1395.795131 0.000054 BFGS: 9872 23:30:11 -1395.795133 0.000054 BFGS: 9873 23:30:11 -1395.795132 0.000054 BFGS: 9874 23:30:11 -1395.795166 0.002075 BFGS: 9875 23:30:11 -1395.795129 0.000054 BFGS: 9876 23:30:11 -1395.795130 0.000054 BFGS: 9877 23:30:11 -1395.795129 0.000054 BFGS: 9878 23:30:12 -1395.795166 0.002075 BFGS: 9879 23:30:12 -1395.795133 0.000054 BFGS: 9880 23:30:12 -1395.795130 0.000054 BFGS: 9881 23:30:12 -1395.795130 0.000054 BFGS: 9882 23:30:12 -1395.795131 0.000054 BFGS: 9883 23:30:12 -1395.795131 0.000054 BFGS: 9884 23:30:13 -1395.795133 0.000054 BFGS: 9885 23:30:13 -1395.795130 0.000054 BFGS: 9886 23:30:13 -1395.795166 0.002075 BFGS: 9887 23:30:13 -1395.795132 0.000054 BFGS: 9888 23:30:14 -1395.795128 0.000054 BFGS: 9889 23:30:14 -1395.795135 0.000054 BFGS: 9890 23:30:14 -1395.795130 0.000054 BFGS: 9891 23:30:14 -1395.795132 0.000054 BFGS: 9892 23:30:14 -1395.795130 0.000054 BFGS: 9893 23:30:15 -1395.795136 0.000054 BFGS: 9894 23:30:15 -1395.795128 0.000054 BFGS: 9895 23:30:15 -1395.795132 0.000054 BFGS: 9896 23:30:15 -1395.795131 0.000054 BFGS: 9897 23:30:15 -1395.795165 0.002075 BFGS: 9898 23:30:16 -1395.795131 0.000054 BFGS: 9899 23:30:16 -1395.795130 0.000054 BFGS: 9900 23:30:16 -1395.795132 0.000054 BFGS: 9901 23:30:17 -1395.795131 0.000054 BFGS: 9902 23:30:17 -1395.795133 0.000054 BFGS: 9903 23:30:17 -1395.795165 0.002075 BFGS: 9904 23:30:18 -1395.795131 0.000054 BFGS: 9905 23:30:18 -1395.795132 0.000054 BFGS: 9906 23:30:18 -1395.795130 0.000054 BFGS: 9907 23:30:18 -1395.795134 0.000054 BFGS: 9908 23:30:18 -1395.795131 0.000054 BFGS: 9909 23:30:18 -1395.795131 0.000054 BFGS: 9910 23:30:19 -1395.795130 0.000054 BFGS: 9911 23:30:19 -1395.795167 0.002075 BFGS: 9912 23:30:19 -1395.795128 0.000054 BFGS: 9913 23:30:19 -1395.795133 0.000054 BFGS: 9914 23:30:19 -1395.795130 0.000054 BFGS: 9915 23:30:19 -1395.795132 0.000054 BFGS: 9916 23:30:19 -1395.795132 0.000054 BFGS: 9917 23:30:19 -1395.795132 0.000054 BFGS: 9918 23:30:20 -1395.795132 0.000054 BFGS: 9919 23:30:20 -1395.795130 0.000054 BFGS: 9920 23:30:20 -1395.795130 0.000054 BFGS: 9921 23:30:20 -1395.795131 0.000054 BFGS: 9922 23:30:20 -1395.795131 0.000054 BFGS: 9923 23:30:21 -1395.795129 0.000054 BFGS: 9924 23:30:21 -1395.795133 0.000054 BFGS: 9925 23:30:21 -1395.795128 0.000054 BFGS: 9926 23:30:21 -1395.795134 0.000054 BFGS: 9927 23:30:21 -1395.795133 0.000054 BFGS: 9928 23:30:21 -1395.795131 0.000054 BFGS: 9929 23:30:22 -1395.795163 0.002075 BFGS: 9930 23:30:22 -1395.795132 0.000054 BFGS: 9931 23:30:22 -1395.795131 0.000054 BFGS: 9932 23:30:22 -1395.795131 0.000054 BFGS: 9933 23:30:22 -1395.795164 0.002075 BFGS: 9934 23:30:22 -1395.795166 0.002075 BFGS: 9935 23:30:22 -1395.795131 0.000054 BFGS: 9936 23:30:23 -1395.795132 0.000054 BFGS: 9937 23:30:23 -1395.795163 0.002075 BFGS: 9938 23:30:23 -1395.795131 0.000054 BFGS: 9939 23:30:23 -1395.795132 0.000054 BFGS: 9940 23:30:23 -1395.795167 0.002075 BFGS: 9941 23:30:23 -1395.795130 0.000054 BFGS: 9942 23:30:23 -1395.795130 0.000054 BFGS: 9943 23:30:23 -1395.795134 0.000054 BFGS: 9944 23:30:23 -1395.795131 0.000054 BFGS: 9945 23:30:23 -1395.795131 0.000054 BFGS: 9946 23:30:23 -1395.795131 0.000054 BFGS: 9947 23:30:23 -1395.795166 0.002075 BFGS: 9948 23:30:23 -1395.795130 0.000054 BFGS: 9949 23:30:23 -1395.795162 0.002075 BFGS: 9950 23:30:23 -1395.795130 0.000054 BFGS: 9951 23:30:23 -1395.795132 0.000054 BFGS: 9952 23:30:23 -1395.795167 0.002075 BFGS: 9953 23:30:23 -1395.795130 0.000054 BFGS: 9954 23:30:23 -1395.795131 0.000054 BFGS: 9955 23:30:23 -1395.795130 0.000054 BFGS: 9956 23:30:24 -1395.795166 0.002075 BFGS: 9957 23:30:24 -1395.795133 0.000054 BFGS: 9958 23:30:24 -1395.795165 0.002075 BFGS: 9959 23:30:24 -1395.795130 0.000054 BFGS: 9960 23:30:24 -1395.795162 0.002075 BFGS: 9961 23:30:24 -1395.795132 0.000054 BFGS: 9962 23:30:24 -1395.795134 0.000054 BFGS: 9963 23:30:24 -1395.795163 0.002075 BFGS: 9964 23:30:24 -1395.795133 0.000054 BFGS: 9965 23:30:24 -1395.795131 0.000054 BFGS: 9966 23:30:24 -1395.795133 0.000054 BFGS: 9967 23:30:24 -1395.795129 0.000054 BFGS: 9968 23:30:25 -1395.795133 0.000054 BFGS: 9969 23:30:25 -1395.795132 0.000054 BFGS: 9970 23:30:25 -1395.795131 0.000054 BFGS: 9971 23:30:25 -1395.795132 0.000054 BFGS: 9972 23:30:26 -1395.795165 0.002075 BFGS: 9973 23:30:26 -1395.795131 0.000054 BFGS: 9974 23:30:27 -1395.795132 0.000054 BFGS: 9975 23:30:27 -1395.795161 0.002075 BFGS: 9976 23:30:27 -1395.795131 0.000054 BFGS: 9977 23:30:27 -1395.795132 0.000054 BFGS: 9978 23:30:28 -1395.795131 0.000054 BFGS: 9979 23:30:28 -1395.795131 0.000054 BFGS: 9980 23:30:28 -1395.795133 0.000054 BFGS: 9981 23:30:28 -1395.795130 0.000054 BFGS: 9982 23:30:29 -1395.795134 0.000054 BFGS: 9983 23:30:29 -1395.795130 0.000054 BFGS: 9984 23:30:29 -1395.795134 0.000054 BFGS: 9985 23:30:29 -1395.795164 0.002075 BFGS: 9986 23:30:30 -1395.795130 0.000054 BFGS: 9987 23:30:31 -1395.795130 0.000054 BFGS: 9988 23:30:31 -1395.795132 0.000054 BFGS: 9989 23:30:32 -1395.795133 0.000054 BFGS: 9990 23:30:32 -1395.795130 0.000054 BFGS: 9991 23:30:33 -1395.795135 0.000054 BFGS: 9992 23:30:33 -1395.795128 0.000054 BFGS: 9993 23:30:34 -1395.795168 0.002075 BFGS: 9994 23:30:34 -1395.795127 0.000054 BFGS: 9995 23:30:35 -1395.795163 0.002075 BFGS: 9996 23:30:35 -1395.795130 0.000054 BFGS: 9997 23:30:35 -1395.795132 0.000054 BFGS: 9998 23:30:35 -1395.795162 0.002075 BFGS: 9999 23:30:36 -1395.795133 0.000054 BFGS: 10000 23:30:36 -1395.795135 0.000054 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.333828326473509e-05 eV/Angstrom Maximum stress component: 5.155295217005798e-06 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.16979191 0.97644705 0.62869979] [0.83020809 0.02355295 0.37130021] [0.49050296 0.05783103 0.78898561] [0.50949704 0.94216897 0.21101439] [0.44041303 0.55402156 0.09394766] [0.55958697 0.44597844 0.90605234] [0.28050017 0.08234718 0.79560179] [0.71949983 0.91765282 0.20439821] [0.65705182 0.51281946 0.08551642] [0.34294818 0.48718054 0.91448358] [0.61269713 0.11424594 0.9527555 ] [0.38730287 0.88575406 0.0472445 ] [0.03600499 0.88070243 0.80244539] [0.96399501 0.11929757 0.19755461] [0.03615939 0.53640422 0.32522317] [0.96384061 0.46359578 0.67477683] [0.7662081 0.62019585 0.25480416] [0.2337919 0.37980415 0.74519584] [0.36949253 0.20307106 0.99188998] [0.63050747 0.79692894 0.00811002] [0.1046724 0.59189445 0.50314512] [0.8953276 0.40810555 0.49685488] [0.2254483 0.67377419 0.66827844] [0.7745517 0.32622581 0.33172156] [0.82383668 0.7244973 0.45565214] [0.17616332 0.2755027 0.54434786] [0.10707953 0.88735399 0.42728111] [0.89292047 0.11264601 0.57271889] [0.61383417 0.74901373 0.46226733] [0.38616583 0.25098627 0.53773267] [0.32371878 0.84615389 0.41885038] [0.67628122 0.15384611 0.58114962] [0.27936424 0.44758085 0.28608939] [0.72063576 0.55241915 0.71391061] [0.43800593 0.25856177 0.16981167] [0.56199407 0.74143823 0.83018833] [0.55878218 0.34044086 0.3349442 ] [0.44121782 0.65955914 0.6650558 ] [0.70267187 0.21403548 0.13577813] [0.29732813 0.78596452 0.86422187] [0.09954107 0.28686264 0.92147119] [0.90045893 0.71313736 0.07852881] [0.8364586 0.30978007 0.9620325 ] [0.1635414 0.69021993 0.0379675 ] [0.77133887 0.92522706 0.83647789] [0.22866113 0.07477294 0.16352211] [0.89211566 0.00710814 0.00161073] [0.10788434 0.99289186 0.99838927] [0.15716965 0.39116415 0.12231942] [0.84283035 0.60883585 0.87768058] [0.77374588 0.22068701 0.76061403] [0.22625412 0.77931299 0.23938597] [0.94716764 0.41568134 0.12893422] [0.05283236 0.58431866 0.87106578] [0.99038462 0.17948569 0.75218353] [0.00961538 0.82051431 0.24781647] [0.94603087 0.78091344 0.61942232] [0.05396913 0.21908656 0.38057768] [0.36933883 0.54736964 0.46911194] [0.63066117 0.45263036 0.53088806] [0.70282586 0.86973682 0.65855617] [0.29717414 0.13026318 0.34144383] [0.43287428 0.95352873 0.58813774] [0.56712572 0.04647127 0.41186226] [0.50312579 0.64311388 0.29536595] [0.49687421 0.35688612 0.70463405] [0.96462131 0.67736119 0.46858713] [0.03537869 0.32263881 0.53141287] [0.07961137 0.72572523 0.66324502] [0.92038863 0.27427477 0.33675498] [0.13616788 0.13204721 0.77642962] [0.86383212 0.86795279 0.22357038] [0.20540097 0.64714916 0.36157161] [0.79459903 0.35285084 0.63842839] [0.74744282 0.94139058 0.50564352] [0.25255718 0.05860942 0.49435648] [0.69056275 0.53481415 0.39117583] [0.30943725 0.46518585 0.60882417] [0.63128773 0.01069449 0.80192027] [0.36871227 0.98930551 0.19807973] [0.4129449 0.39239223 0.32991139] [0.5870551 0.60760777 0.67008861] [0.46950181 0.79871404 0.44309581] [0.53049819 0.20128596 0.55690419] [0.53873393 0.31381443 0.02823778] [0.46126607 0.68618557 0.97176222] [0.41410911 0.27472433 0.83897756] [0.58589089 0.72527567 0.16102244] [0.35722875 0.86814794 0.72450965] [0.64277125 0.13185206 0.27549035] [0.29795482 0.34402919 0.13525412] [0.70204518 0.65597081 0.86474588] [0.74627803 0.05905806 0.9965776 ] [0.25372197 0.94094194 0.0034224 ] [0.80283467 0.46538022 0.10976242] [0.19716533 0.53461978 0.89023758] [0.87206676 0.98048111 0.69490444] [0.12793324 0.01951889 0.30509556] [0.08077661 0.60805793 0.1723108 ] [0.91922339 0.39194207 0.8276892 ] [0.02389596 0.20148126 0.05784266] [0.97610404 0.79851874 0.94215734]] cellpar = Cell([[11.738925386355698, 0.05032850575162073, -0.1964654352025563], [-2.187912729541286, 7.085831927562161, 0.14180455295664274], [3.8650146661695994, -2.3272080344973802, 12.127241089988912]]) forces = [[-1.31867626e-05 6.76079164e-07 -2.52066225e-05] [ 1.31867626e-05 -6.76079164e-07 2.52066225e-05] [ 1.19030740e-05 -1.89311312e-05 -1.03609616e-05] [-1.19030740e-05 1.89311312e-05 1.03609616e-05] [-2.43653361e-05 -4.33382833e-05 1.23559975e-05] [ 2.43653361e-05 4.33382833e-05 -1.23559975e-05] [ 2.43958901e-06 2.46829959e-05 -1.72544867e-05] [-2.43958901e-06 -2.46829959e-05 1.72544867e-05] [ 9.28508556e-06 4.57482583e-06 9.87891827e-06] [-9.28508556e-06 -4.57482583e-06 -9.87891827e-06] [-9.73930238e-06 7.22333659e-07 1.25292572e-05] [ 9.73930238e-06 -7.22333659e-07 -1.25292572e-05] [ 1.33330408e-05 -3.05371976e-06 -1.02524831e-05] [-1.33330408e-05 3.05371976e-06 1.02524831e-05] [-8.42264242e-06 6.90709147e-06 6.36143933e-06] [ 8.42264242e-06 -6.90709147e-06 -6.36143933e-06] [-1.15398842e-05 -1.02796915e-05 1.16317731e-07] [ 1.15398842e-05 1.02796915e-05 -1.16317731e-07] [-9.78495622e-06 -5.22666892e-06 8.00054023e-06] [ 9.78495622e-06 5.22666892e-06 -8.00054023e-06] [-1.63071894e-05 9.63434627e-06 -2.13337240e-05] [ 1.63071894e-05 -9.63434627e-06 2.13337240e-05] [ 1.46652458e-05 -6.02926499e-07 -1.76852942e-05] [-1.46652458e-05 6.02926499e-07 1.76852942e-05] [-8.79524939e-06 1.10460884e-05 -5.23877129e-06] [ 8.79524939e-06 -1.10460884e-05 5.23877129e-06] [-2.41638095e-05 -9.48570358e-06 -1.15330123e-05] [ 2.41638095e-05 9.48570358e-06 1.15330123e-05] [-4.37466813e-06 -8.42483166e-06 2.45226402e-05] [ 4.37466813e-06 8.42483166e-06 -2.45226402e-05] [ 2.80105046e-06 5.14951166e-06 -1.84067673e-05] [-2.80105046e-06 -5.14951166e-06 1.84067673e-05] [-9.18858290e-06 -1.19255820e-05 -2.93290248e-06] [ 9.18858290e-06 1.19255820e-05 2.93290248e-06] [ 3.67436242e-06 -1.85081387e-05 1.04323764e-05] [-3.67436242e-06 1.85081387e-05 -1.04323764e-05] [ 1.12520356e-05 -1.66854883e-05 9.53567977e-06] [-1.12520356e-05 1.66854883e-05 -9.53567977e-06] [ 5.37961067e-06 -5.98217236e-06 9.59355618e-06] [-5.37961067e-06 5.98217236e-06 -9.59355618e-06] [-1.89292832e-05 -2.26041159e-06 -8.97292334e-06] [ 1.89292832e-05 2.26041159e-06 8.97292334e-06] [ 1.95421291e-05 -1.34463594e-05 4.66860681e-06] [-1.95421291e-05 1.34463594e-05 -4.66860681e-06] [ 1.98991375e-05 -3.44967256e-06 1.98453990e-05] [-1.98991375e-05 3.44967256e-06 -1.98453990e-05] [-9.40928384e-06 -2.10019091e-05 1.96361130e-05] [ 9.40928384e-06 2.10019091e-05 -1.96361130e-05] [ 1.84761987e-05 -1.56357432e-06 -2.97535479e-05] [-1.84761987e-05 1.56357432e-06 2.97535479e-05] [ 2.82923045e-06 -1.86848241e-05 -1.18080452e-05] [-2.82923045e-06 1.86848241e-05 1.18080452e-05] [-3.00277265e-06 -1.12194909e-05 1.18757448e-05] [ 3.00277265e-06 1.12194909e-05 -1.18757448e-05] [ 1.25664122e-05 3.91244576e-05 -3.12704338e-06] [-1.25664122e-05 -3.91244576e-05 3.12704338e-06] [-1.77673177e-05 -4.67769416e-06 9.14067412e-06] [ 1.77673177e-05 4.67769416e-06 -9.14067412e-06] [-3.60863975e-07 -2.09954322e-05 2.13118470e-06] [ 3.60863975e-07 2.09954322e-05 -2.13118470e-06] [-3.99506071e-06 6.07563362e-06 2.02882421e-06] [ 3.99506071e-06 -6.07563362e-06 -2.02882421e-06] [ 5.52507345e-06 1.96599405e-05 -5.35368835e-06] [-5.52507345e-06 -1.96599405e-05 5.35368835e-06] [-1.72066619e-05 -8.67566027e-06 -9.40766733e-07] [ 1.72066619e-05 8.67566027e-06 9.40766733e-07] [-8.17602001e-06 1.59547361e-05 2.61452484e-05] [ 8.17602001e-06 -1.59547361e-05 -2.61452484e-05] [-6.05632997e-06 2.41627537e-05 -1.62234097e-05] [ 6.05632997e-06 -2.41627537e-05 1.62234097e-05] [ 1.78754092e-05 -7.89247970e-06 -1.64786195e-05] [-1.78754092e-05 7.89247970e-06 1.64786195e-05] [ 4.75876558e-06 3.90719921e-06 -7.62371908e-06] [-4.75876558e-06 -3.90719921e-06 7.62371908e-06] [-1.72968574e-06 -7.76191009e-06 -1.11771392e-05] [ 1.72968574e-06 7.76191009e-06 1.11771392e-05] [-7.46795420e-06 1.15264193e-05 -2.09423718e-06] [ 7.46795420e-06 -1.15264193e-05 2.09423718e-06] [ 2.28468661e-05 -1.75695233e-05 1.14761592e-05] [-2.28468661e-05 1.75695233e-05 -1.14761592e-05] [ 3.10316235e-06 -1.31846006e-05 9.75797369e-06] [-3.10316235e-06 1.31846006e-05 -9.75797369e-06] [-3.35607683e-05 -1.34242513e-05 1.98900969e-05] [ 3.35607683e-05 1.34242513e-05 -1.98900969e-05] [ 1.02079695e-05 8.50943268e-06 1.79640419e-05] [-1.02079695e-05 -8.50943268e-06 -1.79640419e-05] [-6.98172309e-06 -6.78072942e-06 -1.13991462e-05] [ 6.98172309e-06 6.78072942e-06 1.13991462e-05] [-1.02449390e-05 -1.82445519e-05 -1.21315018e-05] [ 1.02449390e-05 1.82445519e-05 1.21315018e-05] [ 8.12904997e-06 -3.36280855e-05 -1.08569591e-06] [-8.12904997e-06 3.36280855e-05 1.08569591e-06] [ 1.13843360e-05 2.53617526e-06 -1.61559351e-06] [-1.13843360e-05 -2.53617526e-06 1.61559351e-06] [-5.54583320e-08 -2.08207986e-07 7.57654442e-06] [ 5.54583320e-08 2.08207986e-07 -7.57654442e-06] [ 1.18264786e-05 8.32474166e-06 3.28452838e-06] [-1.18264786e-05 -8.32474166e-06 -3.28452838e-06] [-7.80009703e-06 -1.26205106e-05 -1.67480865e-05] [ 7.80009703e-06 1.26205106e-05 1.67480865e-05] [ 4.96172941e-06 5.60157852e-06 1.00666483e-05] [-4.96172941e-06 -5.60157852e-06 -1.00666483e-05]] stress = [-4.80394336e-06 -3.63615888e-06 -5.15529522e-06 -2.75802772e-07 6.31864378e-07 9.55201542e-07] energy per atom = -13.684266025293098 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A11B6_aP102_2_33i_18i, while relaxed is A11B6_aP34_2_11i_6i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.