{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "instance-id" 1 "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "unrelaxed-periodic-cell-vector-1" { "source-unit" "angstrom" "source-value" [ 10.7511 0 0 ] "si-unit" "m" "si-value" [ 1.07511e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.54664 8.98999 0 ] "si-unit" "m" "si-value" [ -5.546640000000001e-10 8.989990000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.388053 -0.117226 10.0731 ] "si-unit" "m" "si-value" [ -3.88053e-11 -1.17226e-11 1.00731e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ -0.166546 -0.0176944 -0.0891954 ] [ -0.0801454 -0.00687123 2.56707 ] [ -0.139186 0.00376505 5.21165 ] [ -0.0779243 0.133655 8.23057 ] [ -1.4276 2.27238 -0.0839582 ] [ -1.5904 2.44889 2.49939 ] [ -1.37203 2.44373 5.09418 ] [ -1.42834 2.03748 7.7074 ] [ -2.86888 4.3196 -0.0783759 ] [ -2.95266 4.47468 2.66137 ] [ -2.76696 4.81451 4.9491 ] [ -2.89647 4.57295 7.65896 ] [ -4.17187 6.75043 -0.0184919 ] [ -4.263 6.73197 2.57204 ] [ -4.3237 6.7533 5.11108 ] [ -4.09713 6.78779 7.84536 ] [ 2.60085 0.0434026 0.544478 ] [ 2.55729 0.110167 2.66742 ] [ 2.52133 0.0269057 5.74083 ] [ 2.47204 0.302688 8.06951 ] [ 1.27451 2.30791 0.133273 ] [ 1.11048 2.19455 2.64609 ] [ 0.914067 2.34107 5.2071 ] [ 1.04996 2.65497 7.65514 ] [ -0.105456 4.63483 -0.0897397 ] [ -0.435748 4.26547 2.69072 ] [ -0.456623 4.23423 5.37017 ] [ -0.434688 4.77975 7.89267 ] [ -1.72368 7.0928 0.168698 ] [ -1.61625 6.8126 2.96357 ] [ -1.62706 6.67533 5.62778 ] [ -1.98849 7.0474 7.94856 ] [ 5.36331 0.150679 0.0170124 ] [ 5.05835 -0.18762 2.57876 ] [ 5.11868 0.155581 5.38551 ] [ 5.11945 0.180316 7.87744 ] [ 3.46222 2.48855 0.087702 ] [ 3.83687 2.3982 2.48518 ] [ 3.48314 2.66269 5.14157 ] [ 3.60503 2.44586 8.03153 ] [ 2.50704 4.65066 -0.254655 ] [ 2.69693 4.57759 2.61545 ] [ 2.34629 4.65143 5.35675 ] [ 2.03525 4.78196 7.54466 ] [ 0.993971 6.96148 -0.149611 ] [ 1.0448 6.93212 2.87759 ] [ 0.962481 6.88631 5.21805 ] [ 0.800416 6.53349 7.92678 ] [ 7.66427 0.447085 0.375317 ] [ 7.80742 0.209038 2.83031 ] [ 7.59486 0.0906671 5.50935 ] [ 7.65951 0.272012 8.52613 ] [ 6.50408 2.53045 0.700283 ] [ 6.46409 2.49648 3.1932 ] [ 6.41771 2.46292 5.4027 ] [ 6.34526 2.49106 7.77065 ] [ 5.37638 4.73646 0.51975 ] [ 5.05673 4.72759 2.60401 ] [ 5.04362 4.68387 5.39048 ] [ 4.72881 4.77988 7.83039 ] [ 3.77924 6.93132 0.307909 ] [ 3.81833 6.81599 3.16615 ] [ 3.60385 6.97139 5.46765 ] [ 3.59881 6.9444 7.90601 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ -1.66546e-11 -1.76944e-12 -8.91954e-12 ] [ -8.01454e-12 -6.87123e-13 2.56707e-10 ] [ -1.3918600000000002e-11 3.76505e-13 5.21165e-10 ] [ -7.79243e-12 1.33655e-11 8.23057e-10 ] [ -1.4276e-10 2.2723800000000002e-10 -8.39582e-12 ] [ -1.5904e-10 2.44889e-10 2.49939e-10 ] [ -1.37203e-10 2.44373e-10 5.09418e-10 ] [ -1.42834e-10 2.03748e-10 7.7074e-10 ] [ -2.86888e-10 4.3196000000000003e-10 -7.83759e-12 ] [ -2.9526599999999997e-10 4.4746800000000004e-10 2.66137e-10 ] [ -2.76696e-10 4.81451e-10 4.9491e-10 ] [ -2.89647e-10 4.5729499999999997e-10 7.658960000000001e-10 ] [ -4.17187e-10 6.75043e-10 -1.84919e-12 ] [ -4.263e-10 6.73197e-10 2.57204e-10 ] [ -4.3237e-10 6.753300000000001e-10 5.111080000000001e-10 ] [ -4.09713e-10 6.78779e-10 7.84536e-10 ] [ 2.60085e-10 4.34026e-12 5.4447800000000006e-11 ] [ 2.55729e-10 1.1016700000000001e-11 2.66742e-10 ] [ 2.52133e-10 2.6905700000000003e-12 5.74083e-10 ] [ 2.4720399999999997e-10 3.02688e-11 8.06951e-10 ] [ 1.2745100000000002e-10 2.3079100000000002e-10 1.3327300000000001e-11 ] [ 1.1104799999999999e-10 2.1945500000000002e-10 2.64609e-10 ] [ 9.14067e-11 2.34107e-10 5.2071e-10 ] [ 1.04996e-10 2.6549700000000004e-10 7.65514e-10 ] [ -1.05456e-11 4.63483e-10 -8.973970000000002e-12 ] [ -4.35748e-11 4.2654699999999996e-10 2.69072e-10 ] [ -4.5662300000000003e-11 4.2342300000000005e-10 5.37017e-10 ] [ -4.3468800000000005e-11 4.77975e-10 7.89267e-10 ] [ -1.72368e-10 7.092800000000001e-10 1.68698e-11 ] [ -1.61625e-10 6.8126e-10 2.9635699999999997e-10 ] [ -1.62706e-10 6.67533e-10 5.62778e-10 ] [ -1.98849e-10 7.0474e-10 7.94856e-10 ] [ 5.363310000000001e-10 1.5067900000000002e-11 1.7012400000000001e-12 ] [ 5.05835e-10 -1.8762000000000003e-11 2.57876e-10 ] [ 5.118680000000001e-10 1.55581e-11 5.38551e-10 ] [ 5.119449999999999e-10 1.80316e-11 7.87744e-10 ] [ 3.46222e-10 2.48855e-10 8.7702e-12 ] [ 3.8368699999999997e-10 2.3982e-10 2.48518e-10 ] [ 3.4831400000000004e-10 2.66269e-10 5.14157e-10 ] [ 3.60503e-10 2.4458600000000005e-10 8.03153e-10 ] [ 2.50704e-10 4.6506600000000005e-10 -2.5465500000000004e-11 ] [ 2.69693e-10 4.57759e-10 2.61545e-10 ] [ 2.3462900000000004e-10 4.6514300000000003e-10 5.35675e-10 ] [ 2.03525e-10 4.78196e-10 7.54466e-10 ] [ 9.939710000000001e-11 6.96148e-10 -1.49611e-11 ] [ 1.0448e-10 6.93212e-10 2.8775900000000004e-10 ] [ 9.62481e-11 6.88631e-10 5.21805e-10 ] [ 8.004160000000001e-11 6.53349e-10 7.92678e-10 ] [ 7.664270000000001e-10 4.47085e-11 3.7531700000000004e-11 ] [ 7.80742e-10 2.09038e-11 2.83031e-10 ] [ 7.59486e-10 9.06671e-12 5.50935e-10 ] [ 7.65951e-10 2.72012e-11 8.52613e-10 ] [ 6.50408e-10 2.5304500000000003e-10 7.00283e-11 ] [ 6.46409e-10 2.49648e-10 3.1932000000000004e-10 ] [ 6.41771e-10 2.46292e-10 5.4027e-10 ] [ 6.345259999999999e-10 2.49106e-10 7.77065e-10 ] [ 5.37638e-10 4.73646e-10 5.1975000000000007e-11 ] [ 5.05673e-10 4.72759e-10 2.60401e-10 ] [ 5.04362e-10 4.683869999999999e-10 5.39048e-10 ] [ 4.72881e-10 4.77988e-10 7.830390000000001e-10 ] [ 3.77924e-10 6.931320000000001e-10 3.07909e-11 ] [ 3.81833e-10 6.81599e-10 3.16615e-10 ] [ 3.60385e-10 6.97139e-10 5.46765e-10 ] [ 3.59881e-10 6.9444e-10 7.90601e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -2.3499859 -1.6057875 18.9491755 ] [ -1.1262763 -0.5489512 0.3286553 ] [ 1.3843641 1.2404833 -0.9067718 ] [ 3.2564098 -0.42515660000000005 -17.7097461 ] [ 1.2511068 0.6281569 2.5624689 ] [ -1.739204 -5.7485702 -0.2830739 ] [ -6.8568653 -9.1708501 -0.4002306 ] [ -0.2857699 -0.5812007 -2.9539374 ] [ 1.5771148 2.3189365 2.762321 ] [ 0.1512588 1.9746528 -3.7377147 ] [ -2.3831514 -3.5643557 3.1070489 ] [ -0.5357494 0.4402075 -2.5496475 ] [ -0.5980691 0.8693579 3.0126576 ] [ 0.0268116 1.6142828 0.184389 ] [ 1.5340529 1.2395034 2.2432709 ] [ -6.5258152 -1.5606356 -5.2652498 ] [ -0.6839688 2.095909 -5.7677406 ] [ -0.2786749 -0.9175141 5.0877328 ] [ -0.6352687 -0.2464241 -1.9243575 ] [ -1.2434684 -0.3838301 0.7705884 ] [ -5.6468623 0.3453802 -0.1512045 ] [ 0.344435 1.4400734 0.4539656 ] [ 4.9981152 -1.5836036 -0.5052722 ] [ -0.1341961 -1.2238312 0.2008353 ] [ -1.3558796 -2.5689736 8.7205014 ] [ 3.0954762 5.6685495 -0.8240571 ] [ 4.2002377 10.3699151 0.498153 ] [ -3.1373256 -2.9014788 -6.1005987 ] [ 3.1445965 -1.9972428 3.6683723 ] [ -0.9405721 -3.1619364 -1.2583227 ] [ 0.9012295 3.8593142 -1.864066 ] [ 4.9411913 0.0829115 -0.3732584 ] [ -2.4230873 0.980042 4.4529566 ] [ 2.2287737 3.6524779 1.5359813 ] [ -0.7089073 -0.7720827 -2.3546553 ] [ -1.2308161 2.6609756 -3.4583523 ] [ 4.118938 -0.714014 3.1326305 ] [ 1.0274052 -0.5163942 2.973846 ] [ 0.8286282 -3.2576487 -1.4949 ] [ 4.8431964 -1.132239 -3.2680958 ] [ -0.2986598 0.7389584 3.8666169 ] [ -3.080563 0.9368269 2.4843334 ] [ -0.564124 1.7282378 -6.9375132 ] [ 4.5376299 -0.2542825 0.900924 ] [ 0.8249731 1.3684716 8.8807093 ] [ 1.8962818 -0.9974505 -0.6564635 ] [ -0.3986105 -0.4371227 2.1667932 ] [ 3.2717323 6.2981134 -8.8628498 ] [ -0.4161589 -1.216687 11.3012586 ] [ 0.1516996 -0.4782041 1.3808871 ] [ 0.9673631 0.8144339 -1.8427589 ] [ 2.6683022 -1.5757143 -12.6644917 ] [ -2.0451686 -1.6409975 0.27248 ] [ -1.9796072 -0.7336589 -4.1114461 ] [ 0.0910681 -0.3134576 2.6250017 ] [ -2.3760411 0.4684034 0.6603146 ] [ -1.4710365 0.7246436 -8.1780388 ] [ 0.9171397 -1.8141207 7.0187167 ] [ -1.2085711 -0.3445291 -1.1426261 ] [ 1.2807659 -1.1918693 1.9937838 ] [ -1.6789279 -2.7128067 0.4642806 ] [ -1.3455971 1.3116123 -3.2803116 ] [ -0.7252413 -0.4091701 1.4066493 ] [ -2.0520766 2.8319613 0.7594529 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -3.765092468189647e-09 -2.57275519047288e-09 3.035992596953615e-08 ] [ -1.8044935564211272e-09 -8.79516778600105e-10 5.265638379620102e-10 ] [ 2.2179957956948333e-09 1.9874733417528325e-09 -1.4528085783607335e-09 ] [ 5.2173436493040045e-09 -6.811759646988174e-10 -2.837414116172398e-08 ] [ 2.0044940650839015e-09 1.0064182993742035e-09 4.105527763107093e-09 ] [ -2.7865119876018434e-09 -9.21022477746758e-09 -4.535343845386771e-10 ] [ -1.0985909275634779e-08 -1.4693321623081341e-08 -6.412401102487565e-10 ] [ -4.5785385270835395e-10 -9.311861735325946e-10 -4.7327294415867384e-09 ] [ 2.5268164608776677e-09 3.7153458454197793e-09 4.425726125344877e-09 ] [ 2.4234331305026307e-10 3.1637425503572585e-09 -5.988479107560486e-09 ] [ -3.8182294569067896e-09 -5.710727370755219e-09 4.978041107262358e-09 ] [ -8.583651632876276e-10 7.05290164800816e-10 -4.084985615781168e-09 ] [ -9.582123296428974e-10 1.3928649024877844e-09 4.826809573195438e-09 ] [ 4.2956918686241286e-11 2.5863661615195625e-09 2.954237449326912e-10 ] [ 2.4578236914504403e-09 1.9859033688821107e-09 3.594116190100975e-09 ] [ -1.0455508545101277e-08 -2.5004138719081805e-09 -8.435860132231877e-09 ] [ -1.0958388207166312e-09 3.358016399124307e-09 -9.240939144158964e-09 ] [ -4.464864095837779e-10 -1.4700196402743534e-09 8.151446545037324e-09 ] [ -1.017812659066009e-09 -3.948149318216813e-10 -3.083160596561136e-09 ] [ -1.992255999183583e-09 -6.149636125793261e-10 1.2346187187396788e-09 ] [ -9.047270757936915e-09 5.533600817272283e-10 -2.422563148597536e-10 ] [ 5.51845704385248e-10 2.3072519337159666e-09 7.273330709674445e-10 ] [ 8.007863321505117e-09 -2.537212664534715e-09 -8.095353059801817e-10 ] [ -2.150058540225389e-10 -1.960793736445609e-09 3.2177362229135426e-10 ] [ -2.1723585957396556e-09 -4.115949441372411e-09 1.3971783464733669e-08 ] [ 4.959499597882825e-09 9.082017482747531e-09 -1.3202850198242476e-09 ] [ 6.729522644742764e-09 1.6614435532900894e-08 7.981290901813824e-10 ] [ -5.026549728157333e-09 -4.6486814991068395e-09 -9.774236610022873e-09 ] [ 5.038198994149508e-09 -3.19993572022113e-09 5.877380335450324e-09 ] [ -1.5069626287967598e-09 -5.0659805765365174e-09 -2.016055211361932e-09 ] [ 1.4439288348752737e-09 6.183302983561456e-09 -2.986562964828173e-09 ] [ 7.91666117976036e-09 1.328388668954592e-10 -5.980258819972148e-10 ] [ -3.882213822217396e-09 1.5702003798020735e-09 7.134422957957058e-09 ] [ 3.5708891151939132e-09 5.851914699368681e-09 2.4609133288459913e-09 ] [ -1.1357947023744518e-09 -1.2370128512641401e-09 -3.77257367170281e-09 ] [ -1.971984779924235e-09 4.263352894839252e-09 -5.540891201549908e-09 ] [ 6.59926616612471e-09 -1.1439765377238913e-09 5.019027348705015e-09 ] [ 1.6460845915283483e-09 -8.273547143567195e-10 4.764626535059597e-09 ] [ 1.3276087293755866e-09 -5.219328585919513e-09 -2.39509383043392e-09 ] [ 7.759656042022725e-09 -1.8140468549579713e-09 -5.236066685294673e-09 ] [ -4.785057491328038e-10 1.1839418722237748e-09 6.1950031987701714e-09 ] [ -4.935606017501511e-09 1.5009621569165396e-09 3.980340891752575e-09 ] [ -9.038262840321792e-10 2.7689421983428264e-09 -1.1115121455531395e-08 ] [ 7.270084539623042e-09 -4.0740547657857607e-10 1.4434393699176192e-09 ] [ 1.3217526136089005e-09 2.192533203748769e-09 1.4228464816581133e-08 ] [ 3.0381783664085413e-09 -1.5980918715052705e-09 -1.0517704721085409e-09 ] [ -6.386444239053984e-10 -7.003477703609722e-10 3.4715854071484185e-09 ] [ 5.241893000576212e-09 1.00906900446272e-08 -1.4199850743221956e-08 ] [ -6.667600601178452e-10 -1.9493474662312896e-09 1.810661231453494e-08 ] [ 2.430495525047117e-10 -7.661674289907053e-10 2.2124250275843116e-09 ] [ 1.5498865426446126e-09 1.3048669537669653e-09 -2.9524252273511253e-09 ] [ 4.275091402069206e-09 -2.5245726125202377e-09 -2.0290752516055647e-08 ] [ -3.2767213165142666e-09 -2.6291678292912485e-09 4.3656108563558404e-10 ] [ -3.1716803742073497e-09 -1.175451137221845e-09 -6.58726281909934e-09 ] [ 1.4590718072067647e-10 -5.022144383320781e-10 4.205716353300255e-09 ] [ -3.806837500479915e-09 7.504649765832308e-10 1.0579406144929037e-09 ] [ -2.3568602886434593e-09 1.161007034332347e-09 -1.3102662569355286e-08 ] [ 1.4694197853475257e-09 -2.9065417728493307e-09 1.1245223804758528e-08 ] [ -1.9363443609945386e-09 -5.519964692052653e-10 -1.830688823735883e-09 ] [ 2.052013181697871e-09 -1.9095851275092614e-09 3.1943937912897833e-09 ] [ -2.6899390293888404e-09 -4.346395471489599e-09 7.438595228109965e-10 ] [ -2.1558842146362797e-09 2.1014345626137157e-09 -5.255638554459042e-09 ] [ -1.1619646552985991e-09 -6.555627681503981e-10 2.2537006221246854e-09 ] [ -3.2877891526107533e-09 4.537302185870375e-09 1.2167776809787604e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -221.38785 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.547024373991773e-17 } }