element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP54_1_36a_18a 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', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3202', '1.0000361', '1.2523136', '89.9705', '89.9357', '60.0159', '0.16841807', '0.14538823', '0.3283839', '0.50129264', '0.97636214', '0.4951613', '0.16772974', '0.64322092', '0.82826767', '0.83586429', '0.81102011', '0.16177783', '0.50187776', '0.47712378', '0.49486749', '0.16759484', '0.14315026', '0.82854154', '0.33170648', '0.81279485', '0.16202791', '4.7266743e-05', '0.47856483', '0.49491902', '0.66745447', '0.14445826', '0.82868691', '0.50286877', '0.47791053', '0.74256875', '0.83388995', '0.8113079', '0.6619956', '0.50129427', '0.47813422', '0.99491978', '0.17000663', '0.64170147', '0.32842022', '0.83490331', '0.31059238', '0.6616935', '0.50265842', '0.97525496', '0.99529454', '0.66494074', '0.14464647', '0.32856023', '0.33440054', '0.81003778', '0.66176605', '0.99982852', '0.47735642', '0.99484438', '0.5038431', '0.97223379', '0.24283776', '0.8355214', '0.30783606', '0.1615761', '0.83748836', '0.81270284', '0.40936147', '0.17046774', '0.14599636', '0.076034324', '0.33037201', '0.81324858', '0.4096941', '0.99832346', '0.47915726', '0.74264889', '0.6630945', '0.14662828', '0.076212693', '0.83625802', '0.30591232', '0.40916067', '0.50156492', '0.97458405', '0.7429329', '0.16962555', '0.63926541', '0.075956058', '0.83622246', '0.81275723', '0.90953505', '0.50404499', '0.48080864', '0.24247842', '0.66397955', '0.14542994', '0.5763794', '0.33103474', '0.81149767', '0.90942846', '0.99641919', '0.47918885', '0.24248924', '0.16978535', '0.64087147', '0.57607738', '0.83602194', '0.307634', '0.90943002', '0.16916413', '0.14651874', '0.57605857', '0.29289799', '0.019864135', '0.45227472', '0.95940805', '0.68614336', '0.78555819', '0.6264062', '0.3529395', '0.11873453', '0.66712847', '0.26862175', '0.45228298', '0.33369741', '0.93529372', '0.78562206', '0.00025401606', '0.60232371', '0.11863546', '0.043715047', '0.64352185', '0.45216994', '0.70976029', '0.31016807', '0.78561834', '0.37659026', '0.97681228', '0.11914487', '0.33425678', '0.68650196', '0.28585589', '0.66740546', '0.019324179', '0.95255163', '0.0005829139', '0.35318287', '0.61882564', '0.71001143', '0.93563212', '0.28573879', '0.042947091', '0.26880363', '0.95238364', '0.37669737', '0.60197813', '0.6188584', '0.95965243', '0.30963278', '0.2854007', '0.29282239', '0.64294248', '0.95208091', '0.62567829', '0.97696645', '0.6191752'] 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', 'O', 'O', 'O', 'O', 'O', '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'] representative atom coordinates = [[1.6841807e-01 1.4538823e-01 3.2838390e-01] [5.0129264e-01 9.7636214e-01 4.9516130e-01] [1.6772974e-01 6.4322092e-01 8.2826767e-01] [8.3586429e-01 8.1102011e-01 1.6177783e-01] [5.0187776e-01 4.7712378e-01 4.9486749e-01] [1.6759484e-01 1.4315026e-01 8.2854154e-01] [3.3170648e-01 8.1279485e-01 1.6202791e-01] [4.7266743e-05 4.7856483e-01 4.9491902e-01] [6.6745447e-01 1.4445826e-01 8.2868691e-01] [5.0286877e-01 4.7791053e-01 7.4256875e-01] [8.3388995e-01 8.1130790e-01 6.6199560e-01] [5.0129427e-01 4.7813422e-01 9.9491978e-01] [1.7000663e-01 6.4170147e-01 3.2842022e-01] [8.3490331e-01 3.1059238e-01 6.6169350e-01] [5.0265842e-01 9.7525496e-01 9.9529454e-01] [6.6494074e-01 1.4464647e-01 3.2856023e-01] [3.3440054e-01 8.1003778e-01 6.6176605e-01] [9.9982852e-01 4.7735642e-01 9.9484438e-01] [5.0384310e-01 9.7223379e-01 2.4283776e-01] [8.3552140e-01 3.0783606e-01 1.6157610e-01] [8.3748836e-01 8.1270284e-01 4.0936147e-01] [1.7046774e-01 1.4599636e-01 7.6034324e-02] [3.3037201e-01 8.1324858e-01 4.0969410e-01] [9.9832346e-01 4.7915726e-01 7.4264889e-01] [6.6309450e-01 1.4662828e-01 7.6212693e-02] [8.3625802e-01 3.0591232e-01 4.0916067e-01] [5.0156492e-01 9.7458405e-01 7.4293290e-01] [1.6962555e-01 6.3926541e-01 7.5956058e-02] [8.3622246e-01 8.1275723e-01 9.0953505e-01] [5.0404499e-01 4.8080864e-01 2.4247842e-01] [6.6397955e-01 1.4542994e-01 5.7637940e-01] [3.3103474e-01 8.1149767e-01 9.0942846e-01] [9.9641919e-01 4.7918885e-01 2.4248924e-01] [1.6978535e-01 6.4087147e-01 5.7607738e-01] [8.3602194e-01 3.0763400e-01 9.0943002e-01] [1.6916413e-01 1.4651874e-01 5.7605857e-01] [2.9289799e-01 1.9864135e-02 4.5227472e-01] [9.5940805e-01 6.8614336e-01 7.8555819e-01] [6.2640620e-01 3.5293950e-01 1.1873453e-01] [6.6712847e-01 2.6862175e-01 4.5228298e-01] [3.3369741e-01 9.3529372e-01 7.8562206e-01] [2.5401606e-04 6.0232371e-01 1.1863546e-01] [4.3715047e-02 6.4352185e-01 4.5216994e-01] [7.0976029e-01 3.1016807e-01 7.8561834e-01] [3.7659026e-01 9.7681228e-01 1.1914487e-01] [3.3425678e-01 6.8650196e-01 2.8585589e-01] [6.6740546e-01 1.9324179e-02 9.5255163e-01] [5.8291390e-04 3.5318287e-01 6.1882564e-01] [7.1001143e-01 9.3563212e-01 2.8573879e-01] [4.2947091e-02 2.6880363e-01 9.5238364e-01] [3.7669737e-01 6.0197813e-01 6.1885840e-01] [9.5965243e-01 3.0963278e-01 2.8540070e-01] [2.9282239e-01 6.4294248e-01 9.5208091e-01] [6.2567829e-01 9.7696645e-01 6.1917520e-01]] spacegroup = 1 cell = [[8.3202, 0, 0], [4.1582501872512, 7.2069185946717, 0], [0.011693247130277, -0.00055313212881862, 10.419493423963]] ========================================= Step Time Energy fmax BFGS: 0 15:04:47 -377.327221 2.180469 BFGS: 1 15:04:48 -378.960705 0.809909 BFGS: 2 15:04:48 -379.269083 0.621044 BFGS: 3 15:04:48 -379.350675 0.685135 BFGS: 4 15:04:48 -379.487084 0.778616 BFGS: 5 15:04:48 -379.531013 0.766945 BFGS: 6 15:04:48 -379.593670 0.714612 BFGS: 7 15:04:48 -379.651766 0.657501 BFGS: 8 15:04:48 -379.709275 0.601841 BFGS: 9 15:04:48 -379.764501 0.550321 BFGS: 10 15:04:48 -379.815931 0.502069 BFGS: 11 15:04:48 -379.863349 0.455638 BFGS: 12 15:04:48 -379.906760 0.410504 BFGS: 13 15:04:48 -379.946445 0.366158 BFGS: 14 15:04:48 -379.982790 0.322341 BFGS: 15 15:04:48 -380.016115 0.282027 BFGS: 16 15:04:48 -380.046703 0.249189 BFGS: 17 15:04:48 -380.074753 0.214503 BFGS: 18 15:04:48 -380.100350 0.177864 BFGS: 19 15:04:48 -380.123458 0.150857 BFGS: 20 15:04:48 -380.143881 0.146470 BFGS: 21 15:04:48 -380.161192 0.135103 BFGS: 22 15:04:48 -380.174521 0.111626 BFGS: 23 15:04:48 -380.180624 0.078662 BFGS: 24 15:04:48 -380.183317 0.051319 BFGS: 25 15:04:48 -380.185193 0.030815 BFGS: 26 15:04:48 -380.185521 0.038945 BFGS: 27 15:04:48 -380.185773 0.043234 BFGS: 28 15:04:48 -380.186328 0.047601 BFGS: 29 15:04:48 -380.187529 0.049630 BFGS: 30 15:04:49 -380.189614 0.042807 BFGS: 31 15:04:49 -380.191836 0.030868 BFGS: 32 15:04:49 -380.192917 0.032576 BFGS: 33 15:04:49 -380.193341 0.029406 BFGS: 34 15:04:49 -380.193694 0.027125 BFGS: 35 15:04:49 -380.194139 0.022807 BFGS: 36 15:04:49 -380.194796 0.019239 BFGS: 37 15:04:49 -380.195266 0.018099 BFGS: 38 15:04:49 -380.195472 0.015956 BFGS: 39 15:04:49 -380.195554 0.013500 BFGS: 40 15:04:49 -380.195639 0.013079 BFGS: 41 15:04:49 -380.195758 0.013692 BFGS: 42 15:04:49 -380.195872 0.012176 BFGS: 43 15:04:49 -380.195963 0.013620 BFGS: 44 15:04:49 -380.196047 0.014294 BFGS: 45 15:04:49 -380.196163 0.013421 BFGS: 46 15:04:49 -380.196319 0.013594 BFGS: 47 15:04:49 -380.196479 0.014779 BFGS: 48 15:04:49 -380.196594 0.011631 BFGS: 49 15:04:50 -380.196662 0.008670 BFGS: 50 15:04:50 -380.196710 0.008787 BFGS: 51 15:04:50 -380.196751 0.007815 BFGS: 52 15:04:50 -380.196788 0.009506 BFGS: 53 15:04:50 -380.196825 0.009322 BFGS: 54 15:04:50 -380.196860 0.007646 BFGS: 55 15:04:50 -380.196890 0.007093 BFGS: 56 15:04:50 -380.196912 0.006091 BFGS: 57 15:04:50 -380.196929 0.006119 BFGS: 58 15:04:50 -380.196944 0.005315 BFGS: 59 15:04:50 -380.196958 0.005088 BFGS: 60 15:04:50 -380.196970 0.004131 BFGS: 61 15:04:50 -380.196980 0.004639 BFGS: 62 15:04:50 -380.196989 0.004630 BFGS: 63 15:04:51 -380.197000 0.004075 BFGS: 64 15:04:51 -380.197011 0.003771 BFGS: 65 15:04:51 -380.197019 0.002987 BFGS: 66 15:04:51 -380.197023 0.003369 BFGS: 67 15:04:51 -380.197026 0.003646 BFGS: 68 15:04:51 -380.197029 0.003535 BFGS: 69 15:04:51 -380.197034 0.002852 BFGS: 70 15:04:51 -380.197037 0.002390 BFGS: 71 15:04:51 -380.197040 0.002143 BFGS: 72 15:04:51 -380.197041 0.001899 BFGS: 73 15:04:51 -380.197043 0.001511 BFGS: 74 15:04:52 -380.197044 0.001275 BFGS: 75 15:04:52 -380.197044 0.000865 BFGS: 76 15:04:52 -380.197045 0.000600 BFGS: 77 15:04:52 -380.197045 0.000554 BFGS: 78 15:04:52 -380.197045 0.000548 BFGS: 79 15:04:52 -380.197045 0.000537 BFGS: 80 15:04:52 -380.197045 0.000522 BFGS: 81 15:04:52 -380.197045 0.000508 BFGS: 82 15:04:52 -380.197045 0.000490 BFGS: 83 15:04:52 -380.197045 0.000467 BFGS: 84 15:04:53 -380.197045 0.000442 BFGS: 85 15:04:53 -380.197045 0.000418 BFGS: 86 15:04:53 -380.197046 0.000399 BFGS: 87 15:04:53 -380.197046 0.000450 BFGS: 88 15:04:53 -380.197046 0.000467 BFGS: 89 15:04:53 -380.197046 0.000376 BFGS: 90 15:04:53 -380.197046 0.000352 BFGS: 91 15:04:53 -380.197046 0.000452 BFGS: 92 15:04:53 -380.197046 0.000551 BFGS: 93 15:04:53 -380.197046 0.000528 BFGS: 94 15:04:53 -380.197046 0.000445 BFGS: 95 15:04:53 -380.197046 0.000379 BFGS: 96 15:04:54 -380.197047 0.000321 BFGS: 97 15:04:54 -380.197047 0.000244 BFGS: 98 15:04:54 -380.197047 0.000241 BFGS: 99 15:04:54 -380.197047 0.000199 BFGS: 100 15:04:54 -380.197047 0.000166 BFGS: 101 15:04:54 -380.197047 0.000143 BFGS: 102 15:04:54 -380.197047 0.000118 BFGS: 103 15:04:54 -380.197047 0.000080 BFGS: 104 15:04:54 -380.197047 0.000071 BFGS: 105 15:04:54 -380.197047 0.000057 BFGS: 106 15:04:54 -380.197047 0.000042 BFGS: 107 15:04:54 -380.197047 0.000025 BFGS: 108 15:04:54 -380.197047 0.000017 BFGS: 109 15:04:54 -380.197047 0.000014 BFGS: 110 15:04:54 -380.197047 0.000012 BFGS: 111 15:04:54 -380.197047 0.000008 BFGS: 112 15:04:54 -380.197047 0.000005 BFGS: 113 15:04:55 -380.197047 0.000004 BFGS: 114 15:04:55 -380.197047 0.000004 BFGS: 115 15:04:55 -380.197047 0.000004 BFGS: 116 15:04:55 -380.197047 0.000004 BFGS: 117 15:04:55 -380.197047 0.000004 BFGS: 118 15:04:55 -380.197047 0.000004 BFGS: 119 15:04:55 -380.197047 0.000003 BFGS: 120 15:04:55 -380.197047 0.000003 BFGS: 121 15:04:55 -380.197047 0.000003 BFGS: 122 15:04:55 -380.197047 0.000003 BFGS: 123 15:04:55 -380.197047 0.000003 BFGS: 124 15:04:55 -380.197047 0.000004 BFGS: 125 15:04:56 -380.197047 0.000004 BFGS: 126 15:04:56 -380.197047 0.000003 BFGS: 127 15:04:56 -380.197047 0.000003 BFGS: 128 15:04:56 -380.197047 0.000002 BFGS: 129 15:04:56 -380.197047 0.000002 BFGS: 130 15:04:56 -380.197047 0.000002 BFGS: 131 15:04:56 -380.197047 0.000001 BFGS: 132 15:04:56 -380.197047 0.000001 BFGS: 133 15:04:56 -380.197047 0.000001 BFGS: 134 15:04:56 -380.197047 0.000001 BFGS: 135 15:04:56 -380.197047 0.000001 BFGS: 136 15:04:57 -380.197047 0.000001 BFGS: 137 15:04:57 -380.197047 0.000001 BFGS: 138 15:04:57 -380.197047 0.000001 BFGS: 139 15:04:57 -380.197047 0.000001 BFGS: 140 15:04:57 -380.197047 0.000001 BFGS: 141 15:04:57 -380.197047 0.000001 BFGS: 142 15:04:57 -380.197047 0.000000 BFGS: 143 15:04:57 -380.197047 0.000000 BFGS: 144 15:04:57 -380.197047 0.000000 BFGS: 145 15:04:58 -380.197047 0.000000 BFGS: 146 15:04:58 -380.197047 0.000000 BFGS: 147 15:04:58 -380.197047 0.000000 BFGS: 148 15:04:58 -380.197047 0.000000 BFGS: 149 15:04:58 -380.197047 0.000000 BFGS: 150 15:04:58 -380.197047 0.000000 BFGS: 151 15:04:58 -380.197047 0.000000 BFGS: 152 15:04:58 -380.197047 0.000000 BFGS: 153 15:04:58 -380.197047 0.000000 BFGS: 154 15:04:58 -380.197047 0.000000 BFGS: 155 15:04:58 -380.197047 0.000000 BFGS: 156 15:04:58 -380.197047 0.000000 BFGS: 157 15:04:58 -380.197047 0.000000 BFGS: 158 15:04:58 -380.197047 0.000000 BFGS: 159 15:04:58 -380.197047 0.000000 BFGS: 160 15:04:58 -380.197047 0.000000 BFGS: 161 15:04:58 -380.197047 0.000000 BFGS: 162 15:04:58 -380.197047 0.000000 BFGS: 163 15:04:58 -380.197047 0.000000 BFGS: 164 15:04:58 -380.197047 0.000000 BFGS: 165 15:04:59 -380.197047 0.000000 BFGS: 166 15:04:59 -380.197047 0.000000 BFGS: 167 15:04:59 -380.197047 0.000000 BFGS: 168 15:04:59 -380.197047 0.000000 BFGS: 169 15:04:59 -380.197047 0.000000 BFGS: 170 15:04:59 -380.197047 0.000000 BFGS: 171 15:04:59 -380.197047 0.000000 BFGS: 172 15:04:59 -380.197047 0.000000 BFGS: 173 15:04:59 -380.197047 0.000000 BFGS: 174 15:04:59 -380.197047 0.000000 BFGS: 175 15:04:59 -380.197047 0.000000 BFGS: 176 15:04:59 -380.197047 0.000000 BFGS: 177 15:04:59 -380.197047 0.000000 BFGS: 178 15:04:59 -380.197047 0.000000 BFGS: 179 15:04:59 -380.197047 0.000000 BFGS: 180 15:04:59 -380.197047 0.000000 BFGS: 181 15:04:59 -380.197047 0.000000 BFGS: 182 15:04:59 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-380.197047 0.000000 BFGS: 658 15:05:18 -380.197047 0.000000 BFGS: 659 15:05:18 -380.197047 0.000000 BFGS: 660 15:05:18 -380.197047 0.000000 BFGS: 661 15:05:18 -380.197047 0.000000 BFGS: 662 15:05:18 -380.197047 0.000000 BFGS: 663 15:05:18 -380.197047 0.000000 BFGS: 664 15:05:19 -380.197047 0.000000 BFGS: 665 15:05:19 -380.197047 0.000000 BFGS: 666 15:05:19 -380.197047 0.000000 BFGS: 667 15:05:19 -380.197047 0.000000 BFGS: 668 15:05:19 -380.197047 0.000000 BFGS: 669 15:05:19 -380.197047 0.000000 BFGS: 670 15:05:19 -380.197047 0.000000 BFGS: 671 15:05:19 -380.197047 0.000000 BFGS: 672 15:05:19 -380.197047 0.000000 BFGS: 673 15:05:19 -380.197047 0.000000 BFGS: 674 15:05:19 -380.197047 0.000000 BFGS: 675 15:05:19 -380.197047 0.000000 BFGS: 676 15:05:19 -380.197047 0.000000 BFGS: 677 15:05:19 -380.197047 0.000000 BFGS: 678 15:05:19 -380.197047 0.000000 BFGS: 679 15:05:19 -380.197047 0.000000 BFGS: 680 15:05:19 -380.197047 0.000000 BFGS: 681 15:05:19 -380.197047 0.000000 BFGS: 682 15:05:19 -380.197047 0.000000 BFGS: 683 15:05:19 -380.197047 0.000000 BFGS: 684 15:05:19 -380.197047 0.000000 BFGS: 685 15:05:19 -380.197047 0.000000 BFGS: 686 15:05:19 -380.197047 0.000000 Minimization converged after 686 steps. Maximum force component: 4.507580011417711e-10 eV/Angstrom Maximum stress component: 7.974666281349558e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.15649789 0.14960211 0.33323609] [0.48983122 0.98285963 0.49990275] [0.15649789 0.6495263 0.83323609] [0.84012007 0.79931326 0.16656942] [0.50678674 0.46597992 0.49990275] [0.1734534 0.13264659 0.83323609] [0.34004427 0.81626877 0.16656942] [0.00671093 0.48293544 0.49990275] [0.6733776 0.14960211 0.83323609] [0.51238804 0.47158123 0.7379454 ] [0.82316455 0.81626877 0.66656942] [0.48983122 0.48293544 0.99990275] [0.1734534 0.6495263 0.33323609] [0.84012007 0.31619297 0.66656942] [0.50678674 0.98285963 0.99990275] [0.6733776 0.13264659 0.33323609] [0.34004427 0.79931326 0.66656942] [0.00671093 0.46597992 0.99990275] [0.51238804 0.97165703 0.2379454 ] [0.82316455 0.31619297 0.16656942] [0.84572137 0.80491456 0.40461206] [0.17905471 0.13824789 0.07127873] [0.32884166 0.82187008 0.40461206] [0.99550833 0.48853674 0.7379454 ] [0.66217499 0.15520341 0.07127873] [0.82876586 0.30499036 0.40461206] [0.49543252 0.97165703 0.7379454 ] [0.16209919 0.6383237 0.07127873] [0.82876586 0.82187008 0.90461206] [0.49543252 0.48853674 0.2379454 ] [0.66217499 0.13824789 0.57127873] [0.32884166 0.80491456 0.90461206] [0.99550833 0.47158123 0.2379454 ] [0.17905471 0.6383237 0.57127873] [0.84572137 0.30499036 0.90461206] [0.16209919 0.15520341 0.57127873] [0.28639729 0.025304 0.45225741] [0.95306396 0.69197067 0.78559074] [0.61973063 0.35863733 0.11892407] [0.6677763 0.262546 0.45225741] [0.33444296 0.92921266 0.78559074] [0.00110963 0.59587933 0.11892407] [0.0491553 0.643925 0.45225741] [0.71582196 0.31059167 0.78559074] [0.38248863 0.97725833 0.11892407] [0.33444296 0.69197067 0.28559074] [0.6677763 0.025304 0.95225741] [0.00110963 0.35863733 0.61892407] [0.71582196 0.92921266 0.28559074] [0.0491553 0.262546 0.95225741] [0.38248863 0.59587933 0.61892407] [0.95306396 0.31059167 0.28559074] [0.28639729 0.643925 0.95225741] [0.61973063 0.97725833 0.61892407]] cellpar = Cell([[8.432589184076672, 0.0010822383719683536, -0.004729290582858917], [4.215357454213415, 7.303378722951027, -0.0021712203467434757], [0.005952878310531424, -0.0002803476359856076, 10.614251781246494]]) forces = [[ 3.08610954e-10 8.97068338e-11 -6.12489745e-11] [ 1.42272328e-10 3.96162842e-10 2.25771164e-11] [ 1.43599447e-10 2.28139450e-10 3.57002122e-11] [ 5.82410711e-11 -1.90240762e-10 1.36454235e-11] [-4.95041726e-11 -2.13379396e-10 7.58966564e-12] [ 1.17506513e-10 -1.46410026e-10 3.38815221e-11] [-3.34078762e-10 1.22776872e-10 -4.56390456e-11] [-2.66831331e-10 8.29035690e-11 -5.60676433e-11] [-3.79656764e-10 1.38136052e-10 -4.30177613e-11] [-3.69491066e-10 -1.22941282e-10 2.71502844e-11] [ 3.38773102e-10 8.15192151e-11 -5.96723259e-11] [ 4.50758001e-10 1.49601515e-10 -5.71315805e-11] [-9.83440515e-11 4.18463981e-10 4.57119668e-11] [-1.09505069e-10 3.76741934e-10 3.16135288e-11] [-1.17669618e-10 2.30349274e-10 1.76198220e-11] [-5.93807635e-11 -1.82880854e-10 2.05011460e-11] [-4.57111829e-11 -1.92356300e-10 1.80093356e-11] [-1.58899678e-10 -1.27884856e-10 -9.63293281e-12] [-1.31189263e-10 -3.12333069e-10 -2.92356154e-11] [ 1.16888940e-10 2.85831086e-10 2.34015656e-11] [-4.12201162e-10 -1.29388260e-10 4.77174191e-11] [-2.93776467e-10 -9.54078938e-11 4.33471479e-11] [ 1.60201347e-10 1.56810878e-10 5.68776094e-12] [ 8.67750343e-11 1.75116993e-10 -3.91310171e-11] [-1.01235649e-11 2.06439500e-10 -4.81242834e-12] [ 9.58867206e-11 -2.56332040e-10 -1.43837593e-11] [ 1.09627431e-10 -3.26026875e-10 -6.25038783e-11] [ 9.83083291e-11 -4.05495510e-10 -4.00241112e-11] [ 3.31548468e-11 2.17718882e-10 -3.88115917e-11] [-4.66171064e-11 2.08336611e-10 -3.31903816e-11] [ 4.16763857e-10 -1.66032290e-10 3.61369248e-11] [ 2.61321959e-10 -1.01485339e-10 3.86010260e-11] [ 2.91748200e-10 -1.32182870e-10 2.78993274e-11] [-1.29221873e-10 -2.10606777e-10 -3.21525449e-11] [-1.30487226e-10 -3.87927504e-10 -3.57679641e-11] [-9.58591616e-11 1.46376868e-10 -1.84531235e-11] [ 2.21493768e-10 2.51283361e-10 -6.40095976e-11] [ 2.65196022e-10 2.30895019e-10 -7.91980745e-11] [ 2.45496030e-10 2.62506494e-10 -9.30904459e-11] [ 1.97443139e-10 -2.49405573e-10 8.33584734e-11] [ 2.11779551e-10 -2.59699473e-10 8.87030190e-11] [ 1.89055489e-10 -2.93443436e-10 7.54142595e-11] [-2.33880171e-10 6.35963667e-11 3.57443682e-11] [-2.41833060e-10 2.02833056e-11 1.13329880e-11] [-2.14233329e-10 -1.55797205e-11 1.26746978e-11] [-1.66415444e-10 2.92261502e-10 -4.15648475e-11] [-2.18860671e-10 2.38662520e-10 -6.21497535e-11] [-1.87299210e-10 2.31911845e-10 -6.98675302e-11] [-2.54993904e-10 -2.60524534e-10 9.06779393e-11] [-2.25228227e-10 -2.41082093e-10 9.68270506e-11] [-2.50102939e-10 -2.45519684e-10 7.59276305e-11] [ 1.91160023e-10 1.26158891e-12 1.49632152e-11] [ 2.27195819e-10 -3.70062360e-11 2.15567040e-11] [ 2.52133063e-10 -2.22636314e-12 -1.32068072e-11]] stress = [-2.64859263e-10 2.63804895e-10 -8.57817656e-13 7.97466628e-10 -3.79090439e-11 -2.82216722e-11] energy per atom = -7.040686049111362 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP54_1_36a_18a, while relaxed is A2B_hR18_167_f_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.