{ "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" [ 10.5065 0 0 ] "si-unit" "m" "si-value" [ 1.05065e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.29456 9.10679 0 ] "si-unit" "m" "si-value" [ -5.29456e-10 9.106790000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.300197 -0.289307 10.1274 ] "si-unit" "m" "si-value" [ -3.00197e-11 -2.89307e-11 1.01274e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.166777 0.2889 0.160089 ] [ -0.0160537 -0.0748787 2.59637 ] [ 0.0483621 0.13793 5.05648 ] [ 0.0183163 -0.442995 7.92158 ] [ -1.28138 2.28063 0.541279 ] [ -1.16912 2.21695 2.36717 ] [ -1.58624 1.92524 5.15521 ] [ -1.51209 2.14614 7.67964 ] [ -2.65807 4.57561 0.140484 ] [ -2.66555 4.48385 3.11478 ] [ -2.78114 4.40833 5.23162 ] [ -2.75161 4.49924 7.7752 ] [ -3.83227 6.80964 0.234641 ] [ -3.99993 6.82728 2.54703 ] [ -4.02723 6.74868 5.24999 ] [ -3.93779 6.77179 7.95309 ] [ 2.64688 -0.115663 0.138059 ] [ 2.27053 -0.147588 2.29968 ] [ 2.66535 -0.248904 5.07467 ] [ 2.77125 -0.540283 7.76229 ] [ 1.09465 2.18677 -0.304932 ] [ 1.22676 2.35159 2.83509 ] [ 1.23658 1.78229 5.20326 ] [ 1.22871 2.00159 8.22219 ] [ -0.420408 4.37846 0.346732 ] [ 0.0513518 4.60394 2.65419 ] [ -0.0697398 4.43727 5.58738 ] [ -0.0613428 4.34785 8.06976 ] [ -1.06131 6.6025 0.34956 ] [ -1.46425 6.83203 3.09109 ] [ -1.36532 6.73501 5.63228 ] [ -1.39436 6.63365 8.01046 ] [ 5.38113 0.0419127 0.169106 ] [ 5.2671 -0.0580278 2.60097 ] [ 5.14759 -0.113649 4.87738 ] [ 5.26865 -0.11854 7.95327 ] [ 3.98619 2.46757 -0.0422091 ] [ 3.94606 2.26797 2.27804 ] [ 3.6551 1.95206 4.9426 ] [ 3.87811 1.67697 8.05328 ] [ 2.65067 4.50586 0.0479013 ] [ 2.59512 4.6275 2.54523 ] [ 2.59404 4.42744 5.36684 ] [ 2.55841 4.36474 7.98562 ] [ 1.30847 6.85832 0.140496 ] [ 1.04675 6.65886 3.00706 ] [ 1.19615 6.98315 5.12423 ] [ 1.25206 6.66293 8.01894 ] [ 8.04953 0.0322781 0.0182935 ] [ 7.55558 0.199785 2.74649 ] [ 7.93559 0.112055 5.0724 ] [ 7.98515 -0.166664 8.01653 ] [ 6.60842 2.50903 0.388618 ] [ 6.50185 2.22264 2.77693 ] [ 6.25597 2.16054 5.35335 ] [ 6.59137 1.90633 8.35502 ] [ 5.23396 4.56546 -0.0725681 ] [ 5.25066 4.49547 3.18851 ] [ 5.24015 4.40121 5.40633 ] [ 5.22152 4.38149 8.02722 ] [ 4.08756 6.79587 0.0520959 ] [ 4.05454 6.94186 3.14225 ] [ 3.82322 6.82242 5.08974 ] [ 3.89326 6.64076 8.04862 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 1.66777e-11 2.889e-11 1.6008900000000003e-11 ] [ -1.60537e-12 -7.487870000000001e-12 2.5963699999999997e-10 ] [ 4.83621e-12 1.3793e-11 5.05648e-10 ] [ 1.83163e-12 -4.429950000000001e-11 7.92158e-10 ] [ -1.28138e-10 2.28063e-10 5.4127899999999994e-11 ] [ -1.16912e-10 2.2169500000000003e-10 2.36717e-10 ] [ -1.5862400000000003e-10 1.92524e-10 5.15521e-10 ] [ -1.51209e-10 2.14614e-10 7.67964e-10 ] [ -2.65807e-10 4.5756100000000003e-10 1.40484e-11 ] [ -2.66555e-10 4.4838500000000005e-10 3.1147800000000003e-10 ] [ -2.78114e-10 4.4083300000000004e-10 5.231620000000001e-10 ] [ -2.75161e-10 4.4992400000000007e-10 7.7752e-10 ] [ -3.83227e-10 6.80964e-10 2.34641e-11 ] [ -3.99993e-10 6.827280000000001e-10 2.54703e-10 ] [ -4.0272300000000006e-10 6.748680000000001e-10 5.24999e-10 ] [ -3.9377900000000005e-10 6.77179e-10 7.953090000000001e-10 ] [ 2.64688e-10 -1.15663e-11 1.3805899999999999e-11 ] [ 2.27053e-10 -1.47588e-11 2.29968e-10 ] [ 2.66535e-10 -2.48904e-11 5.074670000000001e-10 ] [ 2.77125e-10 -5.40283e-11 7.76229e-10 ] [ 1.09465e-10 2.1867700000000001e-10 -3.04932e-11 ] [ 1.22676e-10 2.35159e-10 2.8350900000000003e-10 ] [ 1.23658e-10 1.78229e-10 5.203260000000001e-10 ] [ 1.22871e-10 2.0015900000000003e-10 8.22219e-10 ] [ -4.20408e-11 4.3784599999999996e-10 3.46732e-11 ] [ 5.135180000000001e-12 4.60394e-10 2.65419e-10 ] [ -6.9739800000000005e-12 4.43727e-10 5.58738e-10 ] [ -6.13428e-12 4.34785e-10 8.069760000000001e-10 ] [ -1.06131e-10 6.602500000000001e-10 3.4956e-11 ] [ -1.4642500000000001e-10 6.83203e-10 3.09109e-10 ] [ -1.36532e-10 6.73501e-10 5.63228e-10 ] [ -1.39436e-10 6.63365e-10 8.01046e-10 ] [ 5.38113e-10 4.19127e-12 1.69106e-11 ] [ 5.2671e-10 -5.80278e-12 2.60097e-10 ] [ 5.14759e-10 -1.13649e-11 4.87738e-10 ] [ 5.26865e-10 -1.1854000000000002e-11 7.953270000000001e-10 ] [ 3.98619e-10 2.46757e-10 -4.2209100000000004e-12 ] [ 3.94606e-10 2.26797e-10 2.2780399999999999e-10 ] [ 3.6551e-10 1.95206e-10 4.9426e-10 ] [ 3.87811e-10 1.6769700000000003e-10 8.053280000000001e-10 ] [ 2.6506699999999997e-10 4.5058600000000006e-10 4.79013e-12 ] [ 2.5951200000000003e-10 4.6275000000000003e-10 2.5452300000000004e-10 ] [ 2.5940400000000004e-10 4.42744e-10 5.36684e-10 ] [ 2.55841e-10 4.3647400000000003e-10 7.98562e-10 ] [ 1.3084700000000002e-10 6.85832e-10 1.4049600000000001e-11 ] [ 1.0467500000000002e-10 6.65886e-10 3.00706e-10 ] [ 1.19615e-10 6.983150000000001e-10 5.12423e-10 ] [ 1.25206e-10 6.66293e-10 8.01894e-10 ] [ 8.049530000000001e-10 3.2278099999999998e-12 1.82935e-12 ] [ 7.55558e-10 1.99785e-11 2.74649e-10 ] [ 7.935590000000001e-10 1.1205500000000001e-11 5.0724e-10 ] [ 7.98515e-10 -1.6666400000000002e-11 8.016529999999999e-10 ] [ 6.60842e-10 2.50903e-10 3.88618e-11 ] [ 6.501850000000001e-10 2.2226400000000002e-10 2.77693e-10 ] [ 6.25597e-10 2.1605400000000003e-10 5.35335e-10 ] [ 6.59137e-10 1.9063300000000002e-10 8.35502e-10 ] [ 5.23396e-10 4.56546e-10 -7.25681e-12 ] [ 5.25066e-10 4.4954700000000004e-10 3.18851e-10 ] [ 5.24015e-10 4.40121e-10 5.406329999999999e-10 ] [ 5.22152e-10 4.38149e-10 8.02722e-10 ] [ 4.08756e-10 6.79587e-10 5.209590000000001e-12 ] [ 4.05454e-10 6.94186e-10 3.14225e-10 ] [ 3.82322e-10 6.82242e-10 5.08974e-10 ] [ 3.89326e-10 6.64076e-10 8.04862e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -0.8745858999999999 -2.4465799999999995 1.1529029999999998 ] [ -1.2663228999999998 0.26838759999999995 0.23695779999999997 ] [ -1.7720902999999997 -3.5893683999999997 0.8946020999999998 ] [ -0.5001756999999999 1.3896312999999998 -1.4988825999999997 ] [ -1.3834054999999998 -0.9268819999999999 -8.496978999999998 ] [ 0.04188859999999999 0.07980529999999998 9.288686599999998 ] [ 1.3054255999999997 3.5431522999999996 1.1746025999999998 ] [ 0.06988779999999999 0.5142020999999999 -0.41018249999999995 ] [ -1.1542517999999997 0.5925113999999999 0.25086539999999996 ] [ 0.22552069999999996 0.15073259999999997 -2.6509449999999997 ] [ 0.7380571999999999 -0.037732299999999996 2.3152542999999994 ] [ 0.5476329999999999 -0.7786584999999999 0.025863399999999998 ] [ -0.37168789999999996 -0.20562469999999997 0.7852991999999999 ] [ -0.0031349999999999998 -1.8508067999999998 0.9563580999999999 ] [ -0.5228673999999999 -0.32536599999999993 0.5472387999999999 ] [ -0.9158402999999999 -0.8425994999999998 -1.2556724999999997 ] [ 1.5547798999999998 0.27821299999999993 -0.43927389999999994 ] [ 1.0494100999999998 0.8497766999999999 1.4499247999999998 ] [ -0.28138739999999995 -0.18287529999999996 0.5488126999999999 ] [ -0.05330349999999999 1.8971874999999998 -1.2950180999999998 ] [ -1.9231726999999998 1.0802348999999998 12.938832399999999 ] [ 0.9333813999999999 0.0018403999999999998 0.03811699999999999 ] [ 1.9334305999999999 4.061818699999999 0.7371074999999999 ] [ 3.4386533999999997 1.0683669999999998 -14.852429599999999 ] [ 2.2946881999999995 0.8151973999999998 -0.008840999999999998 ] [ -0.15210589999999996 -0.8650458999999999 0.5426778999999999 ] [ 0.7006075999999999 -0.032195999999999995 -0.6200213999999998 ] [ 0.07984749999999999 -0.29078419999999994 -1.0532258999999997 ] [ 0.023998199999999997 1.3428892999999997 0.5206243999999999 ] [ 0.09139379999999998 0.40655109999999994 -0.5336304999999999 ] [ -0.027091299999999995 -0.13940979999999997 -0.9468429999999999 ] [ 0.8702702999999999 -1.1974085999999997 -0.46837909999999994 ] [ -0.36748169999999997 -0.00040089999999999993 0.9646636999999999 ] [ -1.5263873999999997 -0.6114296999999999 -0.9540197999999999 ] [ 0.25192659999999995 -0.14922639999999998 2.0153352999999994 ] [ 0.9125506999999999 -0.5648191999999999 -1.9285367999999998 ] [ -0.5378186999999999 0.19242989999999996 3.0860158999999996 ] [ -0.5467254999999999 -0.20274639999999997 1.6152066999999999 ] [ 0.25391379999999997 1.0822850999999998 0.9184439999999999 ] [ -0.8661785999999999 0.19217249999999997 -4.362833099999999 ] [ -0.8415961999999999 0.5513001999999999 3.1278301999999996 ] [ 0.3380815999999999 -0.30944769999999994 0.29750329999999997 ] [ 0.13010219999999997 -0.08457279999999999 0.5504403999999999 ] [ -0.18208839999999998 0.13012699999999996 -3.3136936999999995 ] [ 0.29869239999999997 -0.32256039999999997 1.7524161999999999 ] [ 0.7621976999999999 0.4352059999999999 -2.2786246999999995 ] [ 0.5234722999999999 -0.30081369999999996 3.2079196999999997 ] [ 0.4327967999999999 0.056184599999999994 -1.8240583999999997 ] [ -0.6380318999999999 -0.8692139999999999 2.6274014999999995 ] [ 1.6585916999999997 -1.5688688999999998 -0.7409682999999999 ] [ -1.2577853999999997 -3.3779941999999994 1.2282835999999997 ] [ 0.22115649999999998 0.35325759999999995 -3.3607906999999995 ] [ -0.5126536999999999 -0.22239959999999998 1.4749658999999997 ] [ -0.5728309999999999 1.4064025999999998 -0.11507809999999999 ] [ 0.041303299999999994 -0.07347779999999998 0.48332119999999995 ] [ 0.24116289999999999 0.32117409999999996 -3.0391113999999995 ] [ -0.28141399999999994 0.12748639999999997 4.477502599999999 ] [ -0.7338149999999999 0.10084029999999998 -2.7028129999999995 ] [ -0.7688696999999999 -0.051737399999999996 1.6209030999999998 ] [ 0.23411619999999997 -0.10944849999999999 -4.765386099999999 ] [ -0.09499009999999998 0.4604502999999999 3.6685509999999995 ] [ -0.014658099999999999 -0.17585729999999997 -6.368900099999999 ] [ -0.8543811999999998 -0.7156676999999999 6.472362199999999 ] [ -0.39980869999999996 -0.3277942999999999 -3.7086558999999997 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -1.4012410818613266e-09 -3.919853276916863e-09 1.847154232650182e-09 ] [ -2.028872944763656e-09 4.30004338032622e-10 3.7964824727620223e-10 ] [ -2.839201648606458e-09 -5.750802133918302e-09 1.4333105695385835e-09 ] [ -8.013698128322745e-10 2.2264347803919107e-09 -2.401474659043918e-09 ] [ -2.216459949186134e-09 -1.4850286706403454e-09 -1.361366110122856e-08 ] [ 6.711293559804287e-11 1.2786218587593022e-10 1.4882116508458239e-08 ] [ 2.0915223765138122e-09 5.6767557789937476e-09 1.881920824450894e-09 ] [ 1.1197259923914622e-10 8.238425829862635e-10 -6.57184811761296e-10 ] [ -1.849315248476317e-09 9.49307912637477e-10 4.0193067884764027e-10 ] [ 3.613239930464505e-10 2.41500247712398e-10 -4.247282102026656e-09 ] [ 1.1824979906531095e-09 -6.045380890901184e-11 3.709446310666669e-09 ] [ 8.774047893785663e-10 -1.2475484442871966e-09 4.143773481439872e-11 ] [ -5.955096636142483e-10 -3.294470869990137e-10 1.258188018572943e-09 ] [ -5.022823706208e-12 -2.9653193845776613e-09 1.5322545889327084e-09 ] [ -8.377259240584817e-10 -5.212937984032128e-10 8.767732113546469e-10 ] [ -1.4673379170464582e-09 -1.3499932195977694e-09 -2.0118091228814875e-09 ] [ 2.4910320062697615e-09 4.4574636420263033e-10 -7.03794372707637e-10 ] [ 1.6813403278513898e-09 1.3614923616405752e-09 2.3230356164781154e-09 ] [ -4.508323136676979e-10 -2.929985301817862e-10 8.792948771381241e-10 ] [ -8.540162150681278e-11 3.0396294577739997e-09 -2.0748477233328363e-09 ] [ -3.081262337700812e-09 1.7307271017522256e-09 2.0730294771729553e-08 ] [ 1.495441857369573e-09 2.94864585292032e-12 6.10701662550336e-11 ] [ 3.0976973052593162e-09 6.507750959068247e-09 1.180976403516336e-09 ] [ 5.50933008451443e-09 1.7117126298342334e-09 -2.3796215467197896e-08 ] [ 3.676495786065634e-09 1.3060902156169456e-09 -1.4164843504492798e-11 ] [ -2.4370051686574264e-10 -1.3859563168988947e-09 8.694658440048402e-10 ] [ 1.122497117074798e-09 -5.15836784832768e-11 -9.93383791475685e-10 ] [ 1.2792979772932799e-10 -4.658876469380313e-10 -1.6874539134010383e-09 ] [ 3.844935498128256e-11 2.151545840782477e-09 8.341322418980274e-10 ] [ 1.4642900964607102e-10 6.513666675805228e-10 -8.549703112458143e-10 ] [ -4.3405047487079034e-11 -2.233591222704038e-10 -1.5170097181681342e-09 ] [ 1.3943267284366022e-09 -1.9184600644648586e-09 -7.504260436913452e-10 ] [ -5.887705883118393e-10 -6.4231260727872e-13 1.545561627074425e-09 ] [ -2.4455422065636977e-09 -9.796183706027576e-10 -1.5285082193402917e-09 ] [ 4.036309086776332e-10 -2.390870492861491e-10 3.2289231007329534e-09 ] [ 1.4620673968346746e-09 -9.049401172189591e-10 -3.0898565733124453e-09 ] [ -8.616805473690488e-10 3.0830668692288185e-10 4.94434252639707e-09 ] [ -8.759508140951902e-10 -3.248355420313651e-10 2.5878464124995192e-09 ] [ 4.06814754058487e-10 1.7340118842601898e-09 1.4715095043140352e-09 ] [ -1.3877711023572747e-09 3.0789428666068794e-10 -6.9900291932723865e-09 ] [ -1.3483857557941208e-09 8.83280291482364e-10 5.0113364202721875e-09 ] [ 5.416664354426572e-10 -4.957898703003321e-10 4.766528318708487e-10 ] [ 2.0844670315464574e-10 -1.3550056291559422e-10 8.819027400238003e-10 ] [ -2.917377773988787e-10 2.0848643713484156e-10 -5.309122574632248e-09 ] [ 4.785579800906419e-10 -5.167987316758963e-10 2.8076802655511767e-09 ] [ 1.221175335367532e-09 6.972768784318847e-10 -3.650759221917413e-09 ] [ 8.386950806964037e-10 -4.819566773563449e-10 5.139653944743749e-09 ] [ 6.934169145170534e-10 9.001765256899967e-11 -2.9224637234538545e-09 ] [ -1.0222397935046034e-09 -1.3926343492720512e-09 4.2095612567548504e-09 ] [ 2.657356845192927e-09 -2.513605072680213e-09 -1.1871620870139205e-09 ] [ -2.015194361863576e-09 -5.412143332437999e-09 1.9679272676320585e-09 ] [ 3.5433177383795517e-10 5.65981067839918e-10 -5.384580286942066e-09 ] [ -8.213617727066168e-10 -3.5632343959527163e-10 2.3631558814572302e-09 ] [ -9.177764358694846e-10 2.253305365152334e-09 -1.8437544138608447e-10 ] [ 6.617518162188863e-11 -1.1772441330781822e-10 7.743659269770009e-10 ] [ 3.863855601843283e-10 5.145776342264813e-10 -4.869193233086756e-09 ] [ -4.5087493156581113e-10 2.042557295499571e-10 7.173749985291213e-09 ] [ -1.1757012369923518e-09 1.6156397109445822e-10 -4.330383798994309e-09 ] [ -1.2318650577815096e-09 -8.289245270097792e-11 2.596973051402244e-09 ] [ 3.7509550219053695e-10 -1.753558278816288e-10 -7.63499019850529e-09 ] [ -1.5219091742745406e-10 7.377227057003462e-10 5.8776666444124605e-09 ] [ -2.3484865125348478e-11 -2.817544546570118e-10 -1.0204102840430781e-08 ] [ -1.3688695838910488e-09 -1.146626057201708e-09 1.0369867398189653e-08 ] [ -6.405641519324409e-10 -5.251843638915013e-10 -5.941921777571982e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -96.23344992523408 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.541829836091376e-17 } }