{ "unrelaxed-periodic-cell-vector-1" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 1.06945724e-09 0.0 0.0 ] "source-value" [ 10.6945724 0 0 ] } "unrelaxed-periodic-cell-vector-2" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 1.06945724e-09 0.0 ] "source-value" [ 0 10.6945724 0 ] } "unrelaxed-periodic-cell-vector-3" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ 0.0 0.0 1.06945724e-09 ] "source-value" [ 0 0 10.6945724 ] } "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" ] } "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" "unrelaxed-configuration-forces" { "si-unit" "kg m / s^2" "source-unit" "eV/angstrom" "si-value" [ [ 1.218913702849611e-09 -1.4142935341379982e-09 -1.8625503488877602e-09 ] [ 1.0495475802213105e-08 8.632662536141872e-09 -1.6620433921951508e-09 ] [ 2.3434191483185816e-09 -8.025336339296237e-10 -1.7194883134103002e-09 ] [ 5.979263868290631e-10 1.6268613559966656e-10 -1.0117498625152397e-09 ] [ 4.355395378221619e-10 1.1842749647432392e-09 -1.6674140484457345e-10 ] [ -6.77398352662295e-10 7.005454148689141e-09 3.6377505090624902e-09 ] [ 9.588391011369543e-10 1.3365035333212818e-09 -1.2069952711851419e-09 ] [ -1.557333940231077e-09 3.862338180365724e-09 -9.324786494125939e-10 ] [ -6.781049125520679e-10 -6.287493650735714e-09 5.302595947949758e-09 ] [ 1.0123341603070793e-08 -3.4222218648085848e-09 5.505944044444032e-11 ] [ -2.208425834521133e-09 -2.0530315251580514e-09 -7.942102943410353e-09 ] [ -4.845897104367339e-09 -3.869041046476502e-09 1.0414335329646971e-08 ] [ -4.036691045682732e-09 -3.000413781714989e-09 -3.953380104448401e-09 ] [ 3.078890635649042e-09 -2.7626640692542216e-09 -9.337629541918272e-11 ] [ 3.2641942179515557e-09 6.089140660292108e-09 1.4965885351770798e-09 ] [ -2.1476024034657022e-10 3.111099993345295e-09 1.1933122021905237e-09 ] [ -1.7812887517690945e-09 9.359824494646215e-10 5.109113734651046e-10 ] [ 2.1483549458244922e-09 -2.645747954051597e-09 -4.452349494252711e-10 ] [ 7.719053361663089e-09 4.247897498066705e-09 -7.856813314049334e-09 ] [ 1.4580250571550977e-08 1.0304437228696439e-08 -2.6676141401369512e-09 ] [ -1.1425065887396058e-08 6.816578994263539e-10 8.406803377472372e-10 ] [ -1.9951218125052075e-09 -1.1541803680340789e-08 3.6824305687044022e-09 ] [ -1.173071424286971e-09 3.0186968600055864e-09 -2.110208722659865e-09 ] [ 7.615786829963706e-09 -3.907350851874113e-09 -5.596048695203541e-09 ] [ 9.011495275518088e-10 3.748748824698528e-09 6.875856805532884e-09 ] [ -8.660148036289357e-09 6.965223974393839e-09 9.738555976459994e-09 ] [ -1.2783538146106427e-09 -1.1275104879389433e-09 -1.8583076249782195e-09 ] [ -1.2337676425187098e-09 2.760724153801757e-09 5.799381090366931e-10 ] [ 1.492002945470688e-10 -1.7216385946530758e-09 -7.540552941727814e-10 ] [ -1.5914067895549824e-10 1.9747828211748e-09 -4.162298808835534e-09 ] [ 6.826161612632544e-10 -6.511019880027668e-10 -1.1298373290453312e-10 ] [ 9.12962215559305e-10 -2.200291744034993e-09 -2.9819136084922738e-09 ] [ -1.6570864179480578e-09 1.4720846857209024e-09 8.560852659562292e-10 ] [ -1.0590309918139553e-08 3.5218037107154498e-09 -3.027633801196408e-09 ] [ 7.67979330531168e-10 -1.9368214891922132e-09 -4.5501944204849664e-10 ] [ 1.3399988418372191e-09 -7.29200263623091e-09 1.1244195527803298e-08 ] [ -6.296778104035588e-09 -8.938510843257798e-09 3.2671729847249473e-10 ] [ 1.6343313442734835e-09 1.7774403235259328e-10 6.774795830169697e-10 ] [ 6.9519361623715725e-09 -1.3640340546318127e-09 -6.814594698518679e-09 ] [ 5.259003606015708e-09 1.3612540538899975e-08 1.4657881316011585e-09 ] [ 7.528788479236605e-09 -7.0472188877518445e-09 -5.048796591407789e-10 ] [ -1.8801107013264806e-08 -8.254373895946081e-09 5.019186765278784e-10 ] [ -4.2068389984584505e-09 2.1481575576648096e-09 -8.976577438244371e-10 ] [ 2.4181307269760927e-09 1.5646659811008442e-09 1.4310756933702298e-09 ] [ 3.694912485886407e-10 -1.9717718506513306e-09 5.9513262339007546e-09 ] [ 6.236257804796813e-10 5.8005186357677e-10 -1.402236674413492e-09 ] [ 7.426063002582067e-10 -4.457758442524532e-10 -2.0772109338485164e-09 ] [ -1.698423375853008e-09 8.752038793545735e-10 1.2084662295406983e-09 ] [ -7.14227298252833e-09 -4.2463142271300315e-09 -2.739633901853856e-10 ] [ 7.678260823373886e-09 -3.94570423647581e-09 -3.2460622249163002e-09 ] [ -3.91107799534708e-09 -4.151252441905767e-10 -7.66561179917033e-09 ] [ -1.4711477328330585e-09 1.912165593174722e-09 -4.6013823613429057e-10 ] [ -2.6750549687992706e-09 5.734504152460877e-10 8.730885255621311e-11 ] [ 3.8751829905523395e-10 8.949930036687226e-10 -5.863796601406196e-10 ] [ -1.178354601694059e-09 8.895822930026189e-10 -1.744714263869472e-10 ] [ 1.1946472959686362e-09 -1.6071529813842048e-10 1.3363808065921288e-09 ] [ 3.3063699153174952e-09 -1.3141057450331463e-09 -3.939822646100853e-09 ] [ -3.0171457928189895e-09 -5.108086739437114e-10 3.185269715869651e-09 ] [ 2.0663641981257005e-09 2.284712032361566e-09 -5.108814127622957e-10 ] [ -9.070604377589261e-10 -6.129911729414592e-11 3.2896154737408035e-09 ] [ -9.294279449089287e-10 -4.789900871252717e-10 4.3498774819395843e-10 ] [ -2.611091271567072e-09 -5.470779471970714e-10 6.686696944321767e-10 ] [ 2.296183777184156e-09 -9.684342164836012e-10 2.3048922479888524e-09 ] [ -2.7734024978374715e-09 7.767552529716e-10 1.8347569103937564e-09 ] ] "source-value" [ [ 0.7607861 -0.8827326 -1.1625125 ] [ 6.5507608 5.3880842 -1.0373659 ] [ 1.4626472 -0.5009021 -1.0732202 ] [ 0.3731963 0.1015407 -0.6314846 ] [ 0.2718424 0.7391663 -0.1040718 ] [ -0.4227988 4.3724606 2.2705053 ] [ 0.5984603 0.8341799 -0.7533472 ] [ -0.9720114 2.4106819 -0.5820074 ] [ -0.4232398 -3.9243449 3.3096201 ] [ 6.3184929 -2.1359829 0.0343654 ] [ -1.378391 -1.2814015 -4.9570708 ] [ -3.0245711 -2.4148655 6.5001169 ] [ -2.5195044 -1.872711 -2.4675058 ] [ 1.9216924 -1.7243193 -0.0582809 ] [ 2.0373498 3.8005427 0.9340971 ] [ -0.1340428 1.9417959 0.7448069 ] [ -1.111793 0.5841943 0.3188858 ] [ 1.3408977 -1.651346 -0.2778938 ] [ 4.8178542 2.6513291 -4.9038372 ] [ 9.1002767 6.4315239 -1.6649938 ] [ -7.1309653 0.4254574 0.5247114 ] [ -1.2452571 -7.2038273 2.2983924 ] [ -0.7321736 1.8841224 -1.3170887 ] [ 4.7534003 -2.4387766 -3.4927789 ] [ 0.5624533 2.339785 4.2915723 ] [ -5.4052393 4.3473509 6.0783286 ] [ -0.7978857 -0.7037367 -1.1598644 ] [ -0.7700572 1.7231085 0.3619689 ] [ 0.0931235 -1.0745623 -0.4706443 ] [ -0.0993278 1.2325625 -2.5979026 ] [ 0.4260555 -0.4063859 -0.0705189 ] [ 0.5698262 -1.3733141 -1.8611641 ] [ -1.034272 0.918803 0.5343264 ] [ -6.6099516 2.198137 -1.8897004 ] [ 0.479335 -1.2088689 -0.2840008 ] [ 0.8363615 -4.5513101 7.0180749 ] [ -3.9301398 -5.5789797 0.2039209 ] [ 1.0200694 0.1109391 0.4228495 ] [ 4.3390573 -0.8513631 -4.2533355 ] [ 3.2824119 8.4962796 0.914873 ] [ 4.6991002 -4.3985281 -0.3151211 ] [ -11.7347281 -5.151975 0.313273 ] [ -2.6257024 1.3407745 -0.5602739 ] [ 1.5092785 0.9765877 0.8932072 ] [ 0.2306183 -1.2306832 3.7145257 ] [ 0.3892366 0.3620399 -0.8752073 ] [ 0.4634984 -0.2782314 -1.2964931 ] [ -1.0600725 0.5462593 0.7542653 ] [ -4.4578562 -2.6503409 -0.1709945 ] [ 4.7923935 -2.4627149 -2.0260327 ] [ -2.4411029 -0.2591008 -4.7844986 ] [ -0.9182182 1.1934799 -0.2871957 ] [ -1.669638 0.3579196 0.0544939 ] [ 0.2418699 0.5586107 -0.3659894 ] [ -0.7354711 0.5552336 -0.1088965 ] [ 0.7456402 -0.1003106 0.8341033 ] [ 2.0636738 -0.8202003 -2.4590439 ] [ -1.8831543 -0.3188217 1.988089 ] [ 1.2897231 1.4260051 -0.3188671 ] [ -0.5661426 -0.0382599 2.0532165 ] [ -0.5801033 -0.2989621 0.271498 ] [ -1.629715 -0.3414592 0.4173508 ] [ 1.4331652 -0.6044491 1.4386006 ] [ -1.7310217 0.4848125 1.1451652 ] ] } "instance-id" 1 "unrelaxed-configuration-positions" { "si-unit" "m" "source-unit" "angstrom" "si-value" [ [ 4.37986716151e-10 8.229497000000001e-11 1.2200584e-10 ] [ 8.71090633327e-11 3.3472754e-10 2.5123054e-10 ] [ 1.3640038106100002e-10 2.8929394e-10 2.635441e-11 ] [ 4.242087945570001e-10 5.1532134e-10 5.688467000000001e-11 ] [ 4.583748451110001e-10 3.1138344000000004e-10 1.7270944e-10 ] [ 2.6803857892e-10 1.0081904e-10 4.4560764000000006e-10 ] [ 2.9886468741e-10 3.1200254e-10 3.4817754000000003e-10 ] [ 4.85854438146e-10 1.2919524e-10 5.3526194e-10 ] [ 6.49987652767e-11 3.4900974e-10 7.384421400000001e-10 ] [ 1.94984489484e-10 4.0096234000000006e-10 5.445391400000001e-10 ] [ 3.89640567625e-10 3.9568204e-10 6.791961400000001e-10 ] [ 2.96513119472e-10 1.3005313999999998e-10 1.00992224e-09 ] [ 3.0614178237699997e-10 1.844851e-11 8.072203400000001e-10 ] [ 2.08569294755e-10 5.039542400000001e-10 1.02774924e-09 ] [ 3.99064089059e-10 2.8985104e-10 8.853548400000001e-10 ] [ 8.60142434207e-11 6.2864174e-10 1.2173184e-10 ] [ 4.5369639998900003e-10 7.182718400000001e-10 1.7461654e-10 ] [ 9.9493313615e-11 8.548064400000001e-10 3.0393350000000006e-11 ] [ 1.26162146062e-10 1.05213224e-09 1.5264784e-10 ] [ 1.58240244853e-10 6.301623400000001e-10 5.035657400000001e-10 ] [ 4.592299440040001e-10 6.230743400000001e-10 3.9663784000000003e-10 ] [ 1.83255629721e-10 9.458881400000001e-10 4.748924400000001e-10 ] [ 5.15348595726e-10 8.3626124e-10 4.906501400000001e-10 ] [ 3.1465402768000003e-10 1.01169824e-09 2.7894934e-10 ] [ 2.52561697193e-11 6.8495964e-10 6.9865224e-10 ] [ 4.3001794150000007e-10 6.1296074e-10 7.572045400000001e-10 ] [ 4.263562851320001e-11 9.049028400000001e-10 7.906697400000002e-10 ] [ 2.14191176268e-11 1.0554592400000001e-09 6.134507400000001e-10 ] [ 4.76337551677e-10 1.00354324e-09 6.627594400000001e-10 ] [ 2.30012496264e-11 5.3231374e-10 8.805198400000001e-10 ] [ 2.45043671893e-10 8.810713400000001e-10 9.110394400000001e-10 ] [ 4.4219969915600006e-10 8.167330400000001e-10 1.02665024e-09 ] [ 6.811510441070001e-10 3.5113464e-10 2.3926344e-10 ] [ 9.199742877490002e-10 3.0760704e-10 2.2442454000000002e-10 ] [ 6.692700069800001e-10 1.7513584e-10 3.9186074e-10 ] [ 1.0432706234199999e-09 1.4580904e-10 3.4213294e-10 ] [ 6.413635072040001e-10 2.0192744000000002e-10 7.0626344e-10 ] [ 9.800853335400002e-10 1.7241974000000002e-10 7.064336400000001e-10 ] [ 8.20257562462e-10 2.5669464e-10 5.5673694e-10 ] [ 7.53344567698e-10 4.174795400000001e-10 7.163098400000001e-10 ] [ 5.78637312828e-10 5.0371934e-10 5.7692174e-10 ] [ 1.03731160862e-09 4.9139414e-10 5.599737400000001e-10 ] [ 7.6207506582e-10 1.8982364e-10 1.0441902400000001e-09 ] [ 8.691019306780002e-10 6.10769e-11 8.8081944e-10 ] [ 6.302446536340001e-10 3.3145944e-10 9.081090400000001e-10 ] [ 9.70472822426e-10 3.0182724e-10 1.0650422400000001e-09 ] [ 6.865841880820001e-10 7.287835400000002e-10 1.9961204e-10 ] [ 6.497696601930001e-10 1.06992224e-09 5.676766e-11 ] [ 9.781182945530002e-10 1.02925124e-09 2.1933554000000003e-10 ] [ 6.833738130489999e-10 5.532843400000001e-10 3.5908464000000006e-10 ] [ 1.0535090902000002e-09 6.2378124e-10 3.4511934000000005e-10 ] [ 7.260161847430001e-10 8.6703154e-10 3.9140054000000004e-10 ] [ 7.4990753971e-10 1.06198724e-09 2.6938484e-10 ] [ 1.05521250899e-09 8.610451400000001e-10 3.6633014e-10 ] [ 6.19023623027e-10 7.202099400000001e-10 6.653628400000002e-10 ] [ 8.592656121940002e-10 7.282323400000001e-10 6.7826024e-10 ] [ 6.97685771248e-10 1.04330324e-09 7.414711400000001e-10 ] [ 9.079842208120001e-10 9.163028400000001e-10 5.408842400000001e-10 ] [ 7.53280828973e-10 6.345274400000001e-10 1.06057924e-09 ] [ 5.647349866460001e-10 5.5484464e-10 9.4304624e-10 ] [ 8.167660461240001e-10 7.962225400000001e-10 9.049068400000001e-10 ] [ 9.661447012020001e-10 5.366831400000001e-10 1.07906224e-09 ] [ 6.258374784570001e-10 9.3208374e-10 9.3593854e-10 ] [ 9.80187117229e-10 9.4376324e-10 9.803732400000002e-10 ] ] "source-value" [ [ 4.37986716151 0.8229497 1.2200584 ] [ 0.871090633327 3.3472754 2.5123054 ] [ 1.36400381061 2.8929394 0.2635441 ] [ 4.242087945570001 5.1532134 0.5688467 ] [ 4.583748451110001 3.1138344 1.7270944 ] [ 2.6803857892 1.0081904 4.456076400000001 ] [ 2.9886468741 3.1200254 3.4817754 ] [ 4.858544381460001 1.2919524 5.3526194 ] [ 0.649987652767 3.4900974 7.384421400000001 ] [ 1.94984489484 4.009623400000001 5.4453914 ] [ 3.89640567625 3.9568204 6.791961400000001 ] [ 2.96513119472 1.3005314 10.0992224 ] [ 3.06141782377 0.1844851 8.072203400000001 ] [ 2.08569294755 5.0395424 10.2774924 ] [ 3.99064089059 2.8985104 8.853548400000001 ] [ 0.860142434207 6.2864174 1.2173184 ] [ 4.53696399989 7.182718400000001 1.7461654 ] [ 0.99493313615 8.548064400000001 0.3039335 ] [ 1.26162146062 10.5213224 1.5264784 ] [ 1.58240244853 6.3016234 5.035657400000001 ] [ 4.592299440040001 6.230743400000001 3.9663784 ] [ 1.83255629721 9.458881400000001 4.748924400000001 ] [ 5.15348595726 8.3626124 4.906501400000001 ] [ 3.1465402768 10.1169824 2.7894934 ] [ 0.252561697193 6.8495964 6.9865224 ] [ 4.300179415000001 6.1296074 7.5720454 ] [ 0.426356285132 9.049028400000001 7.906697400000001 ] [ 0.214191176268 10.5545924 6.1345074 ] [ 4.76337551677 10.0354324 6.6275944 ] [ 0.230012496264 5.3231374 8.8051984 ] [ 2.45043671893 8.810713400000001 9.1103944 ] [ 4.42199699156 8.1673304 10.2665024 ] [ 6.81151044107 3.5113464 2.3926344 ] [ 9.199742877490001 3.0760704 2.2442454 ] [ 6.692700069800001 1.7513584 3.9186074 ] [ 10.4327062342 1.4580904 3.4213294 ] [ 6.413635072040001 2.0192744 7.0626344 ] [ 9.800853335400001 1.7241974 7.0643364 ] [ 8.20257562462 2.5669464 5.5673694 ] [ 7.53344567698 4.174795400000001 7.163098400000001 ] [ 5.78637312828 5.0371934 5.7692174 ] [ 10.3731160862 4.913941400000001 5.5997374 ] [ 7.6207506582 1.8982364 10.4419024 ] [ 8.691019306780001 0.610769 8.8081944 ] [ 6.302446536340001 3.3145944 9.0810904 ] [ 9.70472822426 3.0182724 10.6504224 ] [ 6.865841880820001 7.287835400000001 1.9961204 ] [ 6.49769660193 10.6992224 0.5676766 ] [ 9.78118294553 10.2925124 2.1933554 ] [ 6.83373813049 5.532843400000001 3.5908464 ] [ 10.535090902 6.2378124 3.4511934 ] [ 7.26016184743 8.6703154 3.9140054 ] [ 7.4990753971 10.6198724 2.6938484 ] [ 10.5521250899 8.6104514 3.6633014 ] [ 6.19023623027 7.202099400000001 6.653628400000001 ] [ 8.592656121940001 7.2823234 6.7826024 ] [ 6.97685771248 10.4330324 7.414711400000001 ] [ 9.07984220812 9.1630284 5.4088424 ] [ 7.53280828973 6.3452744 10.6057924 ] [ 5.647349866460001 5.5484464 9.4304624 ] [ 8.16766046124 7.962225400000001 9.049068400000001 ] [ 9.66144701202 5.366831400000001 10.7906224 ] [ 6.258374784570001 9.3208374 9.3593854 ] [ 9.801871172290001 9.4376324 9.803732400000001 ] ] } "unrelaxed-potential-energy" { "si-unit" "kg m^2 / s^2" "source-unit" "eV" "si-value" -3.730627085593646e-17 "source-value" -232.84743 } }