{ "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" [ 10.5985 0 0 ] "si-unit" "m" "si-value" [ 1.05985e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.17442 9.21161 0 ] "si-unit" "m" "si-value" [ -5.174419999999999e-10 9.211610000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.42609 -0.00977198 10.5161 ] "si-unit" "m" "si-value" [ 4.260900000000001e-11 -9.77198e-13 1.05161e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0409135 0.0270498 -0.0137109 ] [ 0.0697032 0.0175591 2.25284 ] [ 0.277505 -0.17655 5.24147 ] [ 0.283837 0.183165 7.92422 ] [ -1.38584 2.22006 0.0637636 ] [ -1.44165 2.25941 2.39012 ] [ -1.12736 2.34287 5.18637 ] [ -1.05492 2.38642 7.64414 ] [ -2.59134 4.6557 0.203448 ] [ -2.92772 4.47634 2.70551 ] [ -2.1375 4.93704 5.12675 ] [ -2.13046 4.8652 8.11526 ] [ -3.99004 6.85303 -0.133988 ] [ -3.78891 6.91411 2.6135 ] [ -3.6247 7.07187 5.21436 ] [ -3.62522 6.9389 7.2731 ] [ 2.63698 -0.0276547 -0.331699 ] [ 2.96361 0.0445678 2.72422 ] [ 3.0463 0.19871 4.77384 ] [ 2.79404 0.0142487 7.659 ] [ 1.71679 2.36175 -0.129159 ] [ 1.43066 2.72908 2.58833 ] [ 1.51704 2.30626 5.09185 ] [ 1.70853 2.34379 7.42423 ] [ -0.0364367 4.65665 0.0585864 ] [ 0.0533651 4.69525 2.74201 ] [ 0.0881708 4.77505 4.97833 ] [ 0.137284 4.47206 7.85719 ] [ -1.37326 7.01402 0.0996914 ] [ -0.842078 7.04042 2.52433 ] [ -1.13498 6.88054 5.16228 ] [ -0.949151 6.937 7.79374 ] [ 5.27744 -0.162719 0.0778446 ] [ 5.20808 -0.151178 2.28577 ] [ 5.48132 -0.133552 5.25721 ] [ 5.82526 -0.10526 7.32915 ] [ 3.92699 2.1966 -0.074901 ] [ 4.22855 2.14096 2.19375 ] [ 4.22017 2.35458 5.06192 ] [ 4.1739 2.27154 7.91774 ] [ 2.73094 4.26896 0.00598178 ] [ 2.86015 4.46897 2.37159 ] [ 2.89736 4.58166 5.13349 ] [ 2.93322 4.58862 7.59919 ] [ 1.45551 6.80239 0.0908878 ] [ 1.44936 6.84223 2.17558 ] [ 1.60997 6.77704 5.13725 ] [ 1.38958 6.77665 7.18225 ] [ 7.98923 -0.115709 0.19275 ] [ 8.00431 -0.0739984 2.34674 ] [ 7.97935 0.183172 5.09188 ] [ 8.28623 -0.14939 7.49211 ] [ 6.65857 2.20273 -0.375537 ] [ 6.66397 2.21593 2.22235 ] [ 6.42619 1.91796 4.90976 ] [ 6.79927 2.23613 7.1125 ] [ 5.37298 4.30803 -0.158896 ] [ 5.30982 4.45782 2.40261 ] [ 5.33833 4.33365 5.26997 ] [ 5.4853 4.82883 7.81351 ] [ 3.89373 6.64187 -0.641858 ] [ 4.11705 6.87282 2.36072 ] [ 4.20715 6.86242 4.90565 ] [ 4.28423 6.87173 7.49915 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 4.09135e-12 2.70498e-12 -1.37109e-12 ] [ 6.970320000000001e-12 1.7559100000000001e-12 2.25284e-10 ] [ 2.7750500000000002e-11 -1.7655000000000003e-11 5.24147e-10 ] [ 2.8383700000000003e-11 1.83165e-11 7.924220000000001e-10 ] [ -1.38584e-10 2.2200600000000003e-10 6.3763600000000005e-12 ] [ -1.4416500000000001e-10 2.25941e-10 2.39012e-10 ] [ -1.12736e-10 2.34287e-10 5.186370000000001e-10 ] [ -1.0549200000000001e-10 2.3864200000000003e-10 7.644140000000001e-10 ] [ -2.5913400000000005e-10 4.655700000000001e-10 2.03448e-11 ] [ -2.92772e-10 4.4763400000000007e-10 2.70551e-10 ] [ -2.1375000000000004e-10 4.93704e-10 5.126750000000001e-10 ] [ -2.13046e-10 4.8652e-10 8.11526e-10 ] [ -3.99004e-10 6.85303e-10 -1.33988e-11 ] [ -3.7889100000000003e-10 6.91411e-10 2.6135000000000003e-10 ] [ -3.6247e-10 7.07187e-10 5.214360000000001e-10 ] [ -3.62522e-10 6.938900000000001e-10 7.2731e-10 ] [ 2.63698e-10 -2.7654700000000003e-12 -3.31699e-11 ] [ 2.96361e-10 4.45678e-12 2.72422e-10 ] [ 3.0463e-10 1.9871e-11 4.77384e-10 ] [ 2.79404e-10 1.42487e-12 7.659e-10 ] [ 1.71679e-10 2.3617499999999996e-10 -1.29159e-11 ] [ 1.4306600000000002e-10 2.72908e-10 2.58833e-10 ] [ 1.51704e-10 2.30626e-10 5.09185e-10 ] [ 1.70853e-10 2.34379e-10 7.42423e-10 ] [ -3.64367e-12 4.65665e-10 5.85864e-12 ] [ 5.33651e-12 4.69525e-10 2.74201e-10 ] [ 8.81708e-12 4.77505e-10 4.97833e-10 ] [ 1.37284e-11 4.47206e-10 7.85719e-10 ] [ -1.37326e-10 7.014020000000001e-10 9.96914e-12 ] [ -8.420780000000001e-11 7.04042e-10 2.52433e-10 ] [ -1.1349800000000002e-10 6.880540000000001e-10 5.16228e-10 ] [ -9.49151e-11 6.937000000000001e-10 7.79374e-10 ] [ 5.27744e-10 -1.62719e-11 7.78446e-12 ] [ 5.20808e-10 -1.5117800000000002e-11 2.28577e-10 ] [ 5.481320000000001e-10 -1.3355200000000001e-11 5.25721e-10 ] [ 5.82526e-10 -1.0526000000000001e-11 7.32915e-10 ] [ 3.92699e-10 2.1966000000000002e-10 -7.4901e-12 ] [ 4.2285500000000004e-10 2.1409600000000003e-10 2.19375e-10 ] [ 4.2201700000000003e-10 2.35458e-10 5.06192e-10 ] [ 4.1739e-10 2.27154e-10 7.917740000000001e-10 ] [ 2.73094e-10 4.26896e-10 5.98178e-13 ] [ 2.86015e-10 4.46897e-10 2.37159e-10 ] [ 2.89736e-10 4.5816600000000005e-10 5.13349e-10 ] [ 2.93322e-10 4.5886199999999997e-10 7.59919e-10 ] [ 1.45551e-10 6.80239e-10 9.088780000000001e-12 ] [ 1.44936e-10 6.84223e-10 2.17558e-10 ] [ 1.6099699999999999e-10 6.777040000000001e-10 5.13725e-10 ] [ 1.38958e-10 6.776650000000001e-10 7.18225e-10 ] [ 7.98923e-10 -1.1570900000000001e-11 1.9275000000000003e-11 ] [ 8.00431e-10 -7.399840000000001e-12 2.34674e-10 ] [ 7.97935e-10 1.83172e-11 5.09188e-10 ] [ 8.28623e-10 -1.4939e-11 7.49211e-10 ] [ 6.65857e-10 2.20273e-10 -3.7553700000000005e-11 ] [ 6.66397e-10 2.2159300000000003e-10 2.22235e-10 ] [ 6.42619e-10 1.9179600000000002e-10 4.909760000000001e-10 ] [ 6.79927e-10 2.2361300000000002e-10 7.1125e-10 ] [ 5.37298e-10 4.30803e-10 -1.58896e-11 ] [ 5.309820000000001e-10 4.45782e-10 2.40261e-10 ] [ 5.33833e-10 4.33365e-10 5.26997e-10 ] [ 5.4853e-10 4.82883e-10 7.81351e-10 ] [ 3.8937300000000005e-10 6.64187e-10 -6.41858e-11 ] [ 4.1170500000000003e-10 6.87282e-10 2.36072e-10 ] [ 4.2071500000000003e-10 6.86242e-10 4.90565e-10 ] [ 4.2842300000000003e-10 6.87173e-10 7.499150000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 0.9470077000000002 0.4263378000000001 -4.397462400000001 ] [ 1.4759927000000002 -0.019269200000000004 4.341261600000001 ] [ -0.8586705000000002 3.734842700000001 -1.0135736000000002 ] [ -1.4984941000000003 -1.3621886000000003 2.0089667000000007 ] [ 0.6552863000000001 0.27493140000000005 -4.506559000000001 ] [ 1.4340452000000001 0.6909591000000002 3.959482000000001 ] [ -0.13749930000000002 0.22010700000000005 -1.1347730000000003 ] [ -2.1369706000000006 -1.4463036000000002 -0.17114090000000004 ] [ -1.0559472000000003 0.4973725000000001 -0.37391800000000003 ] [ 2.3904408000000004 -1.0571446000000002 1.9372406000000004 ] [ -11.537345700000001 -7.807333200000002 0.4943707000000001 ] [ -5.401176900000001 -1.2699782000000002 0.7310387000000002 ] [ -2.1137180000000004 0.31234160000000005 1.8294021000000005 ] [ 1.9431708000000005 -0.12591330000000003 -0.3797224000000001 ] [ -0.33743870000000004 -0.7709871000000003 -15.639382800000003 ] [ 0.5678068000000001 -2.5397057000000003 14.541232900000004 ] [ -0.32633190000000006 -0.6948884000000001 -0.6606473000000002 ] [ -6.960759800000002 -0.5526058000000001 -13.724683400000004 ] [ -0.5428689000000001 0.6154866000000001 14.476432500000003 ] [ 1.1511581000000002 -0.8560913000000002 -0.8680883000000003 ] [ -15.309092800000004 -9.076282400000002 -0.019118200000000002 ] [ -1.7605984000000003 -4.928398600000001 0.6346743000000001 ] [ -1.1770847000000002 -0.8534443000000003 -1.9642915000000005 ] [ -0.9882342000000002 0.28388620000000003 0.10415170000000003 ] [ 0.8314041000000002 -0.5931901000000002 -0.9005238000000002 ] [ -2.8086616000000006 0.6011364000000001 -3.607174900000001 ] [ 8.627378500000003 -4.538991500000001 2.7067301000000006 ] [ 5.755387900000001 0.9734807000000002 0.8828442000000002 ] [ -0.9059058000000002 -1.5292956000000004 -0.6095711000000001 ] [ -4.921991800000001 -6.216598700000001 3.025079200000001 ] [ 3.279951100000001 12.312708200000003 -0.9105604000000003 ] [ 1.4451863000000003 3.160016400000001 1.3502042000000003 ] [ 1.3525305000000003 1.5025729000000005 -7.8974974000000016 ] [ 6.8391160000000015 6.882344700000002 4.085344300000001 ] [ -5.377028700000001 -5.384451200000001 -11.281708900000002 ] [ -0.21695200000000006 0.22140230000000005 14.291033100000003 ] [ 9.427311000000001 -4.208045500000001 -2.5955367000000003 ] [ -1.4078986000000002 0.040631400000000005 1.9511559000000005 ] [ -7.716413300000002 -1.7761412000000005 0.24241820000000006 ] [ 3.418771000000001 -0.23365600000000006 0.8027647000000002 ] [ 2.7728421000000005 14.537795800000003 0.5563560000000001 ] [ 3.457040500000001 4.202604100000001 0.9138810000000003 ] [ -2.1614713000000005 0.06608410000000002 -1.5151801000000005 ] [ -2.1178137000000006 0.5347248000000001 0.09942080000000003 ] [ 0.5452468000000001 -0.4720571000000001 -16.095977200000004 ] [ 3.966645400000001 -1.5467733000000004 13.553735000000003 ] [ 1.7145082000000005 1.3847559000000003 -17.845623400000004 ] [ 0.17052400000000004 -2.0901017000000004 17.472868100000003 ] [ -0.11637080000000002 -0.36621590000000004 -10.902482300000003 ] [ -1.3157794000000003 -0.5618214000000001 11.668285000000001 ] [ 4.9823938000000005 -0.8320182000000003 -4.615008800000001 ] [ 0.09561800000000002 0.057784700000000015 3.665324500000001 ] [ -0.30981510000000007 -1.4760426000000002 -1.7758066000000003 ] [ 0.8065788000000003 -1.1064856000000003 2.0471646000000003 ] [ 3.431258500000001 2.4405244000000006 -7.741799200000002 ] [ 0.8913041000000003 2.8946691000000007 7.660301100000002 ] [ -0.20522180000000007 2.5381820000000004 -1.0701745000000003 ] [ -1.2022869000000003 0.7878132000000002 0.24244680000000005 ] [ 5.568400700000001 5.842715800000001 0.8495091000000002 ] [ 3.143362100000001 -2.9314278000000002 -0.5175543000000001 ] [ 0.6235900000000001 2.0589016000000004 1.7717910000000003 ] [ 0.5975713000000001 -1.1937929000000003 0.36209230000000003 ] [ 0.09975000000000003 0.6892432000000001 -0.35523150000000003 ] [ -1.4827365000000001 -0.36871580000000004 -0.16823130000000003 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 1.5172736091580822e-09 6.830684613509654e-10 -7.045511506173564e-09 ] [ 2.364801015894572e-09 -3.0872661995872806e-11 6.955467897601456e-09 ] [ -1.3757418114050974e-09 5.983877705605474e-09 -1.6239239387592627e-09 ] [ -2.40085223320686e-09 -2.1824667460211728e-09 3.218719505224089e-09 ] [ 1.0498843984403144e-09 4.4048866503290767e-10 -7.220303529542408e-09 ] [ 2.297593711539857e-09 1.1070385250696696e-09 6.3437895431435896e-09 ] [ -2.2029816565135624e-10 3.526502923798381e-10 -1.8181067854940823e-09 ] [ -3.4238043628649612e-09 -2.3172338335900827e-09 -2.7419795110173066e-10 ] [ -1.6918139305777254e-09 7.968785978941652e-10 -5.99082682632012e-10 ] [ 3.8299083947202674e-09 -1.6937323768792768e-09 3.103801623756141e-09 ] [ -1.8484865698920375e-08 -1.2508726826892453e-08 7.920691840742239e-10 ] [ -8.653639425280557e-09 -2.034729397729379e-09 1.171253123689736e-09 ] [ -3.3865495904652127e-09 5.004264133461745e-10 2.931025298810532e-09 ] [ 3.113302851631088e-09 -2.0173534716983225e-10 -6.083823566864018e-10 ] [ -5.406364005473359e-10 -1.2352575167354217e-09 -2.50570536923415e-08 ] [ 9.097267875863113e-10 -4.069057129776614e-09 2.3297623581932066e-08 ] [ -5.228413451088247e-10 -1.1133339577176457e-09 -1.0584736673751884e-09 ] [ -1.1152366706446515e-08 -8.853721005728774e-10 -2.198936705252768e-08 ] [ -8.697718669052828e-10 9.861182490601046e-10 2.319380189517821e-08 ] [ 1.8443586098598357e-09 -1.3716094774306845e-09 -1.3908307905087827e-09 ] [ -2.4527870771897642e-08 -1.4541807584865446e-08 -3.0630733324138806e-11 ] [ -2.820789618337786e-09 -7.896165079958315e-09 1.0168603336603064e-09 ] [ -1.8858976025789e-09 -1.3673685158804867e-09 -3.147141943664812e-09 ] [ -1.583325744159683e-09 4.5483583635505084e-10 1.6686942013137786e-10 ] [ 1.3320562224317997e-09 -9.503953177401237e-10 -1.4427981907208896e-09 ] [ -4.499971988333056e-09 9.631266939268777e-10 -5.779331339531288e-09 ] [ 1.3822584245373972e-08 -7.272266123224612e-09 4.336659720764484e-09 ] [ 9.22114801298633e-09 1.5596880311899642e-09 1.4144723487024232e-09 ] [ -1.4514211053650776e-09 -2.450201676799011e-09 -9.766405731816775e-10 ] [ -7.885900254699603e-09 -9.960089180094779e-09 4.846711210239414e-09 ] [ 5.2550610130825986e-09 1.9727133379300204e-08 -1.458878596725694e-09 ] [ 2.3154437216369148e-09 5.062904439136799e-09 2.1632656203686633e-09 ] [ 2.1669927638723373e-09 2.4073871912616196e-09 -1.2653185801355755e-08 ] [ 1.0957471852415547e-08 1.1026731865473743e-08 6.5454431793050874e-09 ] [ -8.614949743487398e-09 -8.626841899553262e-09 -1.8075290391169845e-08 ] [ -3.475954250995681e-10 3.547255917738583e-10 2.289675930854059e-08 ] [ 1.5104217405651176e-08 -6.742032174908848e-09 -4.158508253429468e-09 ] [ -2.2557022399613128e-09 6.50986796867076e-11 3.1260963922712415e-09 ] [ -1.2363057087546835e-08 -2.8456919293247216e-09 3.8839677569633887e-10 ] [ 5.4774750131968156e-09 -3.743581835939041e-10 1.2861708449400202e-09 ] [ 4.442582822391492e-09 2.3292116740623343e-08 8.913805833857041e-10 ] [ 5.538789511891679e-09 6.7333140909726015e-09 1.4641987844565544e-09 ] [ -3.463058811921605e-09 1.0587840089891944e-10 -2.427586152521784e-09 ] [ -3.3931116253050867e-09 8.567235801803233e-10 1.5928968269358726e-10 ] [ 8.735816827232714e-10 -7.563188555338016e-10 -2.578859857123675e-08 ] [ 6.355266575243585e-09 -2.4782040393550727e-09 2.1715477520427994e-08 ] [ 2.7469449768413995e-09 2.218623546773641e-09 -2.859184083064364e-08 ] [ 2.732095683362161e-10 -3.3487121064236786e-09 2.799462099878398e-08 ] [ -1.8644657663988725e-10 -5.867425579792807e-10 -1.746770239365858e-08 ] [ -2.10811101017854e-09 -9.001371195611678e-10 1.8694653585852692e-08 ] [ 7.98267492774647e-09 -1.3330401191027393e-09 -7.394059265064381e-09 ] [ 1.5319692538981204e-10 9.258129614269983e-11 5.872497269927735e-09 ] [ -4.963785140803735e-10 -2.3648809645086087e-09 -2.845155841022985e-09 ] [ 1.2922817068397595e-09 -1.7727853741774708e-09 3.279919288071957e-09 ] [ 5.497482193913891e-09 3.91015116838687e-09 -1.2403729783359895e-08 ] [ 1.4280266028083998e-09 4.637771195181811e-09 1.22731554318245e-08 ] [ -3.288015727474213e-10 4.0666158932393884e-09 -1.7146085782026333e-09 ] [ -1.926275978544295e-09 1.2622159009967691e-09 3.8844259794807127e-10 ] [ 8.921561490289245e-09 9.361062733862617e-09 1.3610636303903698e-09 ] [ 5.036221308821173e-09 -4.696665125418026e-09 -8.292134062862264e-10 ] [ 9.9910132719606e-10 3.298724035225215e-09 2.8387221405314945e-09 ] [ 9.574147740090045e-10 -1.912667090215099e-09 5.801358224113183e-10 ] [ 1.5981711924150005e-10 1.104289350183389e-09 -5.69143608960771e-10 ] [ -2.375605774678941e-09 -5.907478393466172e-10 -2.6953625796744427e-10 ] ] } "unrelaxed-potential-energy" { "source-value" -211.5336 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.389141912259024e-17 } }