element(s):
['O']
AFLOW prototype label:
A_mC4_12_i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399']
Parameter values for parameter set 1:
['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.09721958 0.         0.15969399]]
spacegroup =  12
cell =  [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:31:03      -10.550628         3.465633
BFGS:    1 15:31:03      -10.346665         5.143683
BFGS:    2 15:31:03      -10.691126         0.191531
BFGS:    3 15:31:03      -10.691650         0.032399
BFGS:    4 15:31:03      -10.691694         0.032292
BFGS:    5 15:31:03      -10.695083         0.089704
BFGS:    6 15:31:03      -10.697146         0.124890
BFGS:    7 15:31:03      -10.698268         0.093187
BFGS:    8 15:31:03      -10.698521         0.027935
BFGS:    9 15:31:03      -10.698537         0.004994
BFGS:   10 15:31:03      -10.698538         0.005061
BFGS:   11 15:31:03      -10.698540         0.006645
BFGS:   12 15:31:03      -10.698546         0.014678
BFGS:   13 15:31:03      -10.698561         0.027846
BFGS:   14 15:31:03      -10.698597         0.047302
BFGS:   15 15:31:03      -10.698673         0.072962
BFGS:   16 15:31:03      -10.698792         0.094338
BFGS:   17 15:31:03      -10.698955         0.087676
BFGS:   18 15:31:03      -10.699115         0.026711
BFGS:   19 15:31:03      -10.699129         0.002144
BFGS:   20 15:31:03      -10.699129         0.002461
BFGS:   21 15:31:03      -10.699130         0.002272
BFGS:   22 15:31:03      -10.699131         0.001866
BFGS:   23 15:31:03      -10.699132         0.003268
BFGS:   24 15:31:03      -10.699137         0.005968
BFGS:   25 15:31:03      -10.699148         0.009398
BFGS:   26 15:31:03      -10.699168         0.013244
BFGS:   27 15:31:03      -10.699192         0.015301
BFGS:   28 15:31:03      -10.699210         0.009868
BFGS:   29 15:31:03      -10.699215         0.000786
BFGS:   30 15:31:03      -10.699216         0.000645
BFGS:   31 15:31:03      -10.699216         0.000632
BFGS:   32 15:31:03      -10.699216         0.000623
BFGS:   33 15:31:03      -10.699216         0.000660
BFGS:   34 15:31:03      -10.699216         0.000750
BFGS:   35 15:31:03      -10.699217         0.001108
BFGS:   36 15:31:03      -10.699218         0.001654
BFGS:   37 15:31:03      -10.699220         0.001799
BFGS:   38 15:31:03      -10.699224         0.000801
BFGS:   39 15:31:03      -10.699228         0.000971
BFGS:   40 15:31:03      -10.699229         0.001791
BFGS:   41 15:31:03      -10.699229         0.000449
BFGS:   42 15:31:03      -10.699229         0.000515
BFGS:   43 15:31:03      -10.699229         0.000315
BFGS:   44 15:31:03      -10.699229         0.000664
BFGS:   45 15:31:03      -10.699229         0.001472
BFGS:   46 15:31:03      -10.699230         0.002662
BFGS:   47 15:31:03      -10.699230         0.004380
BFGS:   48 15:31:03      -10.699231         0.006165
BFGS:   49 15:31:03      -10.699232         0.006668
BFGS:   50 15:31:03      -10.699233         0.004646
BFGS:   51 15:31:03      -10.699234         0.001867
BFGS:   52 15:31:03      -10.699234         0.000398
BFGS:   53 15:31:03      -10.699234         0.000039
BFGS:   54 15:31:03      -10.699234         0.000004
BFGS:   55 15:31:03      -10.699234         0.000008
BFGS:   56 15:31:03      -10.699234         0.000004
BFGS:   57 15:31:03      -10.699234         0.000000
Minimization converged after 57 steps.
Maximum force component: 2.930699414517867e-09 eV/Angstrom
Maximum stress component: 1.6784540192180232e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[9.83105390e-02 4.09501707e-34 1.47465807e-01]
 [9.01689461e-01 2.45701024e-33 8.52534193e-01]
 [5.98310539e-01 5.00000000e-01 1.47465807e-01]
 [4.01689461e-01 5.00000000e-01 8.52534193e-01]]
cellpar =  Cell([[6.515200084469446, -1.1634538822847272e-17, -0.14506182562132483], [-7.19037097655144e-18, 3.762484814111755, 1.3117898167810164e-17], [-4.25348055492995, 2.0541875091726495e-17, 4.138284406078707]])
forces =  [[-1.11874186e-09  1.13011789e-26  2.93069941e-09]
 [ 1.11874186e-09 -1.13011789e-26 -2.93069941e-09]
 [-1.11874186e-09  1.13011789e-26  2.93069941e-09]
 [ 1.11874186e-09 -1.13011789e-26 -2.93069941e-09]]
stress =  [-1.67845402e-10  2.85540231e-11 -7.48832166e-11 -1.38022244e-28
 -8.09033823e-11 -3.08847927e-28]
energy per atom =  -2.5876753832284836
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['O']
representative atom coordinates =  [[0.18473196 0.         0.08877069]]
spacegroup =  12
cell =  [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:31:04       -9.711792         3.822120
BFGS:    1 15:31:04       -9.593351         4.750898
BFGS:    2 15:31:04       -9.898350         0.688593
BFGS:    3 15:31:04       -9.915856         0.621846
BFGS:    4 15:31:05       -9.993032         0.854022
BFGS:    5 15:31:05      -10.063890         1.187518
BFGS:    6 15:31:05      -10.131727         1.323962
BFGS:    7 15:31:05      -10.196802         1.330739
BFGS:    8 15:31:05      -10.256972         1.250356
BFGS:    9 15:31:05      -10.311680         1.116083
BFGS:   10 15:31:05      -10.360583         0.953419
BFGS:   11 15:31:05      -10.403712         0.779815
BFGS:   12 15:31:05      -10.441370         0.606753
BFGS:   13 15:31:05      -10.474016         0.441619
BFGS:   14 15:31:05      -10.502175         0.289112
BFGS:   15 15:31:05      -10.526380         0.166860
BFGS:   16 15:31:05      -10.547136         0.145772
BFGS:   17 15:31:05      -10.564907         0.155578
BFGS:   18 15:31:05      -10.580105         0.170518
BFGS:   19 15:31:05      -10.593087         0.214800
BFGS:   20 15:31:05      -10.604158         0.260457
BFGS:   21 15:31:05      -10.613573         0.288959
BFGS:   22 15:31:05      -10.621544         0.301660
BFGS:   23 15:31:05      -10.628248         0.300289
BFGS:   24 15:31:05      -10.633828         0.286903
BFGS:   25 15:31:05      -10.638407         0.263808
BFGS:   26 15:31:05      -10.642093         0.233431
BFGS:   27 15:31:05      -10.644981         0.198152
BFGS:   28 15:31:05      -10.647159         0.160105
BFGS:   29 15:31:05      -10.648711         0.120973
BFGS:   30 15:31:05      -10.649715         0.081744
BFGS:   31 15:31:05      -10.650245         0.042247
BFGS:   32 15:31:05      -10.650370         0.011575
BFGS:   33 15:31:05      -10.650377         0.011198
BFGS:   34 15:31:05      -10.650381         0.011322
BFGS:   35 15:31:05      -10.650397         0.018185
BFGS:   36 15:31:05      -10.650433         0.037931
BFGS:   37 15:31:05      -10.650527         0.068195
BFGS:   38 15:31:05      -10.650742         0.104810
BFGS:   39 15:31:05      -10.651155         0.132113
BFGS:   40 15:31:05      -10.651503         0.127532
BFGS:   41 15:31:05      -10.651769         0.104623
BFGS:   42 15:31:05      -10.651960         0.056102
BFGS:   43 15:31:05      -10.652022         0.015665
BFGS:   44 15:31:05      -10.652039         0.010987
BFGS:   45 15:31:05      -10.652048         0.011533
BFGS:   46 15:31:05      -10.652097         0.011281
BFGS:   47 15:31:05      -10.652201         0.007873
BFGS:   48 15:31:05      -10.652512         0.057183
BFGS:   49 15:31:05      -10.652797         0.293367
BFGS:   50 15:31:05      -10.653678         0.147898
BFGS:   51 15:31:05      -10.654363         0.124056
BFGS:   52 15:31:05      -10.655086         0.135979
BFGS:   53 15:31:05      -10.655849         0.165327
BFGS:   54 15:31:05      -10.656647         0.193884
BFGS:   55 15:31:05      -10.657457         0.213545
BFGS:   56 15:31:05      -10.658266         0.225146
BFGS:   57 15:31:05      -10.659067         0.232623
BFGS:   58 15:31:05      -10.659866         0.235860
BFGS:   59 15:31:05      -10.660660         0.239085
BFGS:   60 15:31:05      -10.661468         0.232845
BFGS:   61 15:31:05      -10.662239         0.254024
BFGS:   62 15:31:05      -10.663103         0.173600
BFGS:   63 15:31:05      -10.663822         0.230201
BFGS:   64 15:31:05      -10.664595         0.237078
BFGS:   65 15:31:05      -10.665394         0.242721
BFGS:   66 15:31:05      -10.666224         0.244486
BFGS:   67 15:31:05      -10.667090         0.244043
BFGS:   68 15:31:05      -10.667995         0.241461
BFGS:   69 15:31:05      -10.668943         0.237414
BFGS:   70 15:31:05      -10.669934         0.231820
BFGS:   71 15:31:05      -10.670969         0.225219
BFGS:   72 15:31:05      -10.672049         0.217068
BFGS:   73 15:31:05      -10.673173         0.208663
BFGS:   74 15:31:05      -10.674332         0.196990
BFGS:   75 15:31:05      -10.675545         0.191164
BFGS:   76 15:31:05      -10.676718         0.159329
BFGS:   77 15:31:05      -10.678126         0.224524
BFGS:   78 15:31:05      -10.679180         0.158241
BFGS:   79 15:31:06      -10.680370         0.141986
BFGS:   80 15:31:06      -10.681521         0.117003
BFGS:   81 15:31:06      -10.682684         0.105979
BFGS:   82 15:31:06      -10.683704         0.081658
BFGS:   83 15:31:06      -10.684680         0.136736
BFGS:   84 15:31:06      -10.685010         0.022424
BFGS:   85 15:31:06      -10.685354         0.159308
BFGS:   86 15:31:06      -10.685588         0.072913
BFGS:   87 15:31:06      -10.686065         0.054431
BFGS:   88 15:31:06      -10.686467         0.163011
BFGS:   89 15:31:06      -10.687054         0.243966
BFGS:   90 15:31:06      -10.687866         0.237953
BFGS:   91 15:31:06      -10.688724         0.147966
BFGS:   92 15:31:06      -10.689309         0.094977
BFGS:   93 15:31:06      -10.689813         0.089520
BFGS:   94 15:31:06      -10.690273         0.094539
BFGS:   95 15:31:06      -10.690685         0.080990
BFGS:   96 15:31:06      -10.691034         0.089832
BFGS:   97 15:31:06      -10.691324         0.048197
BFGS:   98 15:31:06      -10.691546         0.076374
BFGS:   99 15:31:06      -10.691701         0.048657
BFGS:  100 15:31:06      -10.691778         0.050674
BFGS:  101 15:31:06      -10.691795         0.024439
BFGS:  102 15:31:06      -10.691806         0.036569
BFGS:  103 15:31:06      -10.691837         0.044114
BFGS:  104 15:31:06      -10.691967         0.045479
BFGS:  105 15:31:06      -10.692130         0.020060
BFGS:  106 15:31:06      -10.692266         0.062784
BFGS:  107 15:31:06      -10.692411         0.008562
BFGS:  108 15:31:06      -10.692465         0.043551
BFGS:  109 15:31:06      -10.692482         0.018483
BFGS:  110 15:31:06      -10.692489         0.016003
BFGS:  111 15:31:06      -10.692531         0.010878
BFGS:  112 15:31:06      -10.692555         0.007700
BFGS:  113 15:31:06      -10.692576         0.021255
BFGS:  114 15:31:06      -10.692599         0.021937
BFGS:  115 15:31:06      -10.692650         0.049855
BFGS:  116 15:31:06      -10.692694         0.026396
BFGS:  117 15:31:06      -10.692889         0.062538
BFGS:  118 15:31:06      -10.693168         0.096461
BFGS:  119 15:31:06      -10.693394         0.062106
BFGS:  120 15:31:06      -10.693646         0.052043
BFGS:  121 15:31:06      -10.693924         0.094829
BFGS:  122 15:31:06      -10.694078         0.073155
BFGS:  123 15:31:06      -10.694178         0.164520
BFGS:  124 15:31:06      -10.694280         0.085892
BFGS:  125 15:31:06      -10.694397         0.063389
BFGS:  126 15:31:06      -10.694712         0.035915
BFGS:  127 15:31:06      -10.694932         0.068185
BFGS:  128 15:31:06      -10.695189         0.010882
BFGS:  129 15:31:06      -10.695305         0.078273
BFGS:  130 15:31:06      -10.695364         0.001374
BFGS:  131 15:31:06      -10.695382         0.008073
BFGS:  132 15:31:06      -10.695387         0.012226
BFGS:  133 15:31:06      -10.695391         0.011935
BFGS:  134 15:31:06      -10.695395         0.006150
BFGS:  135 15:31:06      -10.695396         0.001190
BFGS:  136 15:31:06      -10.695396         0.000740
BFGS:  137 15:31:06      -10.695396         0.000641
BFGS:  138 15:31:06      -10.695396         0.000608
BFGS:  139 15:31:06      -10.695396         0.000622
BFGS:  140 15:31:06      -10.695396         0.000719
BFGS:  141 15:31:07      -10.695397         0.001241
BFGS:  142 15:31:07      -10.695399         0.002407
BFGS:  143 15:31:07      -10.695403         0.004010
BFGS:  144 15:31:07      -10.695415         0.001985
BFGS:  145 15:31:07      -10.695428         0.030799
BFGS:  146 15:31:07      -10.695446         0.006219
BFGS:  147 15:31:07      -10.695466         0.017908
BFGS:  148 15:31:07      -10.695481         0.019610
BFGS:  149 15:31:07      -10.695486         0.005429
BFGS:  150 15:31:07      -10.695494         0.030139
BFGS:  151 15:31:07      -10.695505         0.006965
BFGS:  152 15:31:07      -10.695516         0.006808
BFGS:  153 15:31:07      -10.695515         0.039028
BFGS:  154 15:31:07      -10.695525         0.000945
BFGS:  155 15:31:07      -10.695529         0.003850
BFGS:  156 15:31:07      -10.695474         0.081336
BFGS:  157 15:31:07      -10.695533         0.000631
BFGS:  158 15:31:07      -10.695535         0.000706
BFGS:  159 15:31:07      -10.695501         0.065657
BFGS:  160 15:31:07      -10.695537         0.002129
BFGS:  161 15:31:07      -10.695539         0.001401
BFGS:  162 15:31:07      -10.695501         0.066263
BFGS:  163 15:31:07      -10.695541         0.001568
BFGS:  164 15:31:07      -10.695542         0.000766
BFGS:  165 15:31:07      -10.695498         0.068282
BFGS:  166 15:31:07      -10.695543         0.000779
BFGS:  167 15:31:07      -10.695544         0.000247
BFGS:  168 15:31:07      -10.695498         0.068084
BFGS:  169 15:31:07      -10.695545         0.000289
BFGS:  170 15:31:07      -10.695546         0.000259
BFGS:  171 15:31:07      -10.695521         0.051256
BFGS:  172 15:31:07      -10.695546         0.000274
BFGS:  173 15:31:07      -10.695547         0.000793
BFGS:  174 15:31:07      -10.695540         0.030047
BFGS:  175 15:31:07      -10.695548         0.001386
BFGS:  176 15:31:07      -10.695548         0.002387
BFGS:  177 15:31:07      -10.695548         0.012491
BFGS:  178 15:31:07      -10.695549         0.004131
BFGS:  179 15:31:07      -10.695549         0.004540
BFGS:  180 15:31:07      -10.695550         0.006255
BFGS:  181 15:31:07      -10.695550         0.004392
BFGS:  182 15:31:07      -10.695550         0.000951
BFGS:  183 15:31:07      -10.695551         0.001001
BFGS:  184 15:31:07      -10.695551         0.000236
BFGS:  185 15:31:07      -10.695551         0.000086
BFGS:  186 15:31:07      -10.695551         0.000000
BFGS:  187 15:31:07      -10.695551         0.000000
BFGS:  188 15:31:07      -10.695551         0.000000
BFGS:  189 15:31:07      -10.695551         0.000000
Minimization converged after 189 steps.
Maximum force component: 7.848964834828567e-10 eV/Angstrom
Maximum stress component: 1.2445165978154072e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O']
basis =  [[1.00000000e+00 3.38557295e-34 8.73271994e-01]
 [4.43818315e-11 0.00000000e+00 1.26728006e-01]
 [5.00000000e-01 5.00000000e-01 8.73271994e-01]
 [5.00000000e-01 5.00000000e-01 1.26728006e-01]]
cellpar =  Cell([[5.9627280108460585, 1.2661044522640472e-18, 0.7927841763806492], [2.11291366948437e-19, 5.688638142519808, 2.173557813116596e-17], [-4.032798904404791, 1.0741784310504089e-17, 2.421433792266294]])
forces =  [[-7.84896483e-10  2.01604680e-27  4.52253732e-10]
 [ 7.84896483e-10 -2.01604680e-27 -4.52253732e-10]
 [-7.84896483e-10  2.01604680e-27  4.52253732e-10]
 [ 7.84896483e-10 -2.01604680e-27 -4.52253732e-10]]
stress =  [ 1.24451660e-11 -1.03971124e-12  4.12505762e-12  3.12820679e-31
 -9.03584534e-12 -4.86105995e-31]
energy per atom =  -2.586754598978324
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.