{ "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" [ 10.411 0 0 ] "si-unit" "m" "si-value" [ 1.0411e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.29438 9.21066 0 ] "si-unit" "m" "si-value" [ -5.294380000000001e-10 9.210660000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.225117 -0.0675308 10.2123 ] "si-unit" "m" "si-value" [ -2.25117e-11 -6.75308e-12 1.02123e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.032644 -0.348865 0.262117 ] [ 0.0895591 0.0919407 2.92005 ] [ 0.132511 0.0877004 5.1977 ] [ -0.387306 -0.579647 7.71063 ] [ -1.39484 2.2423 0.430563 ] [ -1.46759 1.95149 2.37315 ] [ -1.49513 2.24499 4.89593 ] [ -1.51482 2.26793 7.74871 ] [ -2.60635 4.58616 0.485327 ] [ -2.69256 4.48069 2.67269 ] [ -2.72927 4.56722 5.31696 ] [ -2.89421 4.44106 7.87764 ] [ -3.94579 6.84436 0.0641042 ] [ -4.08301 6.85325 2.63122 ] [ -4.51897 6.91495 5.13935 ] [ -4.09555 6.92809 7.99318 ] [ 2.65588 0.0182102 0.184703 ] [ 2.65332 -0.273709 2.75315 ] [ 2.59953 -0.270718 5.54693 ] [ 2.14279 0.0901647 8.06584 ] [ 1.3739 2.00123 0.0421206 ] [ 1.57539 2.15566 2.62554 ] [ 1.1634 2.17468 5.30039 ] [ 1.01377 2.05654 7.47411 ] [ -0.0124658 4.65353 0.0422212 ] [ -0.2125 4.23955 2.95357 ] [ -0.0815717 4.0382 5.32116 ] [ -0.254481 4.43847 7.97266 ] [ -1.57641 7.03783 -0.081675 ] [ -1.42092 6.46247 2.79682 ] [ -1.49707 6.77968 5.43924 ] [ -1.36691 6.61651 7.63316 ] [ 5.18815 -0.0976661 -0.221188 ] [ 5.00848 -0.0939251 2.4953 ] [ 5.07255 -0.0605492 5.51938 ] [ 4.96358 -0.266651 7.69705 ] [ 3.99473 2.38395 0.117111 ] [ 3.87483 2.26191 2.78385 ] [ 3.90332 2.16788 5.36154 ] [ 3.42601 2.22366 8.16952 ] [ 2.44878 4.51192 0.300057 ] [ 2.35265 4.71794 3.08973 ] [ 2.45121 4.56732 5.75721 ] [ 2.47528 4.47056 7.94989 ] [ 1.35813 6.92705 0.690128 ] [ 1.30729 6.80619 2.84456 ] [ 1.15128 6.72026 5.06169 ] [ 1.06069 6.72297 8.10403 ] [ 7.98813 0.0646273 0.348553 ] [ 7.81184 -0.0381409 2.73794 ] [ 7.91579 -0.345681 5.60963 ] [ 7.67692 -0.122649 8.16693 ] [ 6.65958 2.51772 0.112505 ] [ 6.53716 2.24303 2.45744 ] [ 6.69999 2.26023 5.12355 ] [ 6.34109 2.14616 8.04966 ] [ 5.26606 4.55868 0.309546 ] [ 5.14345 4.38936 2.56679 ] [ 5.15982 4.46608 5.65685 ] [ 5.17008 4.33331 8.20244 ] [ 3.93881 6.94156 0.784897 ] [ 3.73503 7.06085 3.16928 ] [ 3.88909 6.7996 5.18682 ] [ 3.70294 6.72284 8.16498 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 3.2644e-12 -3.48865e-11 2.6211699999999998e-11 ] [ 8.95591e-12 9.19407e-12 2.92005e-10 ] [ 1.32511e-11 8.77004e-12 5.197700000000001e-10 ] [ -3.87306e-11 -5.7964700000000005e-11 7.71063e-10 ] [ -1.39484e-10 2.2423000000000004e-10 4.30563e-11 ] [ -1.46759e-10 1.95149e-10 2.3731499999999997e-10 ] [ -1.49513e-10 2.2449900000000002e-10 4.89593e-10 ] [ -1.5148200000000002e-10 2.2679299999999997e-10 7.74871e-10 ] [ -2.60635e-10 4.58616e-10 4.85327e-11 ] [ -2.69256e-10 4.4806900000000003e-10 2.67269e-10 ] [ -2.7292700000000003e-10 4.56722e-10 5.31696e-10 ] [ -2.8942100000000003e-10 4.4410600000000005e-10 7.877640000000001e-10 ] [ -3.9457900000000004e-10 6.84436e-10 6.4104200000000005e-12 ] [ -4.08301e-10 6.85325e-10 2.63122e-10 ] [ -4.5189700000000004e-10 6.91495e-10 5.13935e-10 ] [ -4.0955500000000004e-10 6.92809e-10 7.99318e-10 ] [ 2.65588e-10 1.82102e-12 1.84703e-11 ] [ 2.65332e-10 -2.7370899999999998e-11 2.7531500000000005e-10 ] [ 2.5995300000000004e-10 -2.7071800000000002e-11 5.54693e-10 ] [ 2.1427900000000003e-10 9.016470000000001e-12 8.06584e-10 ] [ 1.3739e-10 2.00123e-10 4.21206e-12 ] [ 1.5753900000000002e-10 2.1556600000000003e-10 2.62554e-10 ] [ 1.1634000000000001e-10 2.17468e-10 5.300390000000001e-10 ] [ 1.0137700000000002e-10 2.0565400000000002e-10 7.47411e-10 ] [ -1.2465800000000001e-12 4.6535300000000003e-10 4.22212e-12 ] [ -2.125e-11 4.2395500000000006e-10 2.9535700000000003e-10 ] [ -8.15717e-12 4.0382e-10 5.32116e-10 ] [ -2.5448100000000002e-11 4.43847e-10 7.97266e-10 ] [ -1.5764100000000002e-10 7.037829999999999e-10 -8.1675e-12 ] [ -1.42092e-10 6.46247e-10 2.79682e-10 ] [ -1.49707e-10 6.77968e-10 5.439240000000001e-10 ] [ -1.36691e-10 6.61651e-10 7.633160000000001e-10 ] [ 5.18815e-10 -9.76661e-12 -2.21188e-11 ] [ 5.00848e-10 -9.39251e-12 2.4953e-10 ] [ 5.07255e-10 -6.05492e-12 5.51938e-10 ] [ 4.96358e-10 -2.6665100000000005e-11 7.69705e-10 ] [ 3.9947300000000004e-10 2.3839500000000003e-10 1.1711100000000001e-11 ] [ 3.87483e-10 2.26191e-10 2.78385e-10 ] [ 3.90332e-10 2.16788e-10 5.36154e-10 ] [ 3.4260100000000005e-10 2.2236600000000002e-10 8.169520000000001e-10 ] [ 2.44878e-10 4.51192e-10 3.00057e-11 ] [ 2.35265e-10 4.71794e-10 3.08973e-10 ] [ 2.4512100000000004e-10 4.56732e-10 5.75721e-10 ] [ 2.47528e-10 4.47056e-10 7.949890000000001e-10 ] [ 1.3581300000000002e-10 6.92705e-10 6.90128e-11 ] [ 1.3072900000000001e-10 6.806190000000001e-10 2.84456e-10 ] [ 1.1512800000000002e-10 6.72026e-10 5.06169e-10 ] [ 1.0606899999999999e-10 6.72297e-10 8.10403e-10 ] [ 7.98813e-10 6.46273e-12 3.4855300000000004e-11 ] [ 7.81184e-10 -3.81409e-12 2.7379400000000003e-10 ] [ 7.915790000000001e-10 -3.4568100000000005e-11 5.60963e-10 ] [ 7.67692e-10 -1.22649e-11 8.166930000000001e-10 ] [ 6.65958e-10 2.51772e-10 1.12505e-11 ] [ 6.537160000000001e-10 2.2430300000000002e-10 2.45744e-10 ] [ 6.69999e-10 2.26023e-10 5.12355e-10 ] [ 6.341090000000001e-10 2.1461600000000002e-10 8.049659999999999e-10 ] [ 5.266060000000001e-10 4.55868e-10 3.09546e-11 ] [ 5.143449999999999e-10 4.38936e-10 2.5667900000000003e-10 ] [ 5.15982e-10 4.46608e-10 5.656850000000001e-10 ] [ 5.170079999999999e-10 4.33331e-10 8.20244e-10 ] [ 3.9388100000000005e-10 6.94156e-10 7.84897e-11 ] [ 3.7350300000000003e-10 7.06085e-10 3.1692800000000005e-10 ] [ 3.88909e-10 6.7996e-10 5.18682e-10 ] [ 3.70294e-10 6.72284e-10 8.16498e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -0.450617 2.7981316 -1.2384717 ] [ 1.3121137 1.8858118 -1.074674 ] [ -0.5171648 1.8133999 -0.2727977 ] [ 0.7114361 5.2310789 -0.0153404 ] [ 7.7587073 2.2491883 -9.3294669 ] [ 7.0076035 3.2634321 10.0411788 ] [ -2.6795279 -4.4745432 0.6150946 ] [ 0.7413292 -2.5416882 -0.6075204 ] [ 3.6059729 1.9406483 -1.9841772 ] [ -1.4262011 1.542666 3.6137063 ] [ -1.0202824 4.3647319 0.9539709 ] [ 1.3972796 2.154486 -1.6601037 ] [ 0.7408813 -1.9156764 -1.1208798 ] [ 2.0664244 -1.3324089 1.3710982 ] [ 11.2042613 -2.2447929 2.5087258 ] [ 2.8879035 -1.8612344 -2.8926015 ] [ 1.2658827 0.3317124 3.5405727 ] [ 0.3711237 -1.8973174 0.8072776 ] [ 0.0859428 -1.8467737 -0.5310023 ] [ 3.3629614 -4.2142551 -3.0178976 ] [ -6.3848527 4.368135 4.4933545 ] [ -0.9746943 1.4439858 -1.8113975 ] [ 5.6950177 -0.0612648 -2.1155924 ] [ -1.7440282 -0.4024837 3.0408642 ] [ -0.2058096 -0.1872106 0.8691394 ] [ 3.0669975 -0.4446165 -1.5746855 ] [ -0.832694 6.3220861 -1.0008483 ] [ 1.3668964 -0.1351916 0.6991769 ] [ 5.1246551 -1.9510081 1.1095856 ] [ 3.0764652 3.3698061 1.1337085 ] [ 0.1201447 -1.8837571 -3.4677882 ] [ -1.8489162 1.3915961 1.0562496 ] [ 2.2166792 0.6827239 2.9020397 ] [ 1.7750742 -0.0858317 0.0713505 ] [ 3.8682265 1.8677196 -3.2684171 ] [ 0.079105 1.8928365 1.2546492 ] [ 0.7073234 -1.4639727 3.6152978 ] [ 0.8042858 0.5301296 2.2548645 ] [ -0.1297716 1.1805856 -1.5445716 ] [ 4.5348319 0.6916088 -4.3279614 ] [ -0.5443272 0.1725464 0.9789894 ] [ 2.0858434 -3.5070211 -2.3436675 ] [ 1.4120238 1.262003 -0.9673974 ] [ -0.3463186 0.2901103 1.3825531 ] [ -2.4788806 -0.2991651 -4.4075712 ] [ -4.9356594 0.8571446 0.3022474 ] [ -6.2795381 1.7321721 5.4950235 ] [ 1.7006634 1.3873505 0.8027918 ] [ -3.7832632 -4.7790625 -5.7605496 ] [ -4.0495072 -1.2841983 3.8024759 ] [ -3.691934 2.0397628 1.063588 ] [ -2.0072768 1.8798995 0.1294338 ] [ -2.4090208 -4.9179819 -1.2110576 ] [ -5.3063612 -2.3833387 4.9058911 ] [ -3.2907253 -3.1462288 -0.2698819 ] [ -1.7762345 -3.9815412 -2.5150231 ] [ -3.516132 3.1686488 -0.0342337 ] [ -3.571699 2.4216981 2.922144 ] [ -0.9191319 -2.31381 0.8270612 ] [ -2.3060574 3.9135308 -4.720712 ] [ -3.4472679 -4.7774267 -1.7759377 ] [ -0.2973764 -1.4837973 -8.4690406 ] [ -6.6686118 -3.4380461 5.3870278 ] [ -2.3141739 -5.1857224 1.3801355 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -7.219680223350336e-10 4.483101031441698e-09 -1.9842504032624315e-09 ] [ 2.102237893971385e-09 3.0214035771887656e-09 -1.721817557781619e-09 ] [ -8.285893516607078e-10 2.905386923941058e-09 -4.3707009714801215e-10 ] [ 1.1398462866131309e-09 8.381112315140181e-09 -2.4578030233720322e-11 ] [ 1.2430819443690293e-08 3.603596910036897e-09 -1.4947453751707453e-08 ] [ 1.1227418495536253e-08 5.228594614188248e-09 1.60877419186326e-08 ] [ -4.293076956161321e-09 -7.169008503799619e-09 9.854901877003278e-10 ] [ 1.1877403125563674e-09 -4.072233411403235e-09 -9.733549815390643e-10 ] [ 5.777405475618376e-09 3.109261335455265e-09 -3.1790023213644058e-09 ] [ -2.285026058979243e-09 2.471623398903053e-09 5.789795748297672e-09 ] [ -1.6346726078937138e-09 6.993071406239963e-09 1.5284298729035348e-09 ] [ 2.238688707840776e-09 3.4518670990409088e-09 -2.6597793362435773e-09 ] [ 1.187022697647911e-09 -3.069251941098309e-09 -1.79584741028698e-09 ] [ 3.3107768623306675e-09 -2.134754388925845e-09 2.1967414808609626e-09 ] [ 1.7951205508194217e-08 -3.5965547029178327e-09 4.019421824757777e-09 ] [ 4.626931470826493e-09 -2.982026241508716e-09 -4.634458496591012e-09 ] [ 2.02816766661518e-09 5.314618521094579e-10 5.672622804182732e-09 ] [ 5.946057155647929e-10 -3.0398375805170417e-09 1.2934012972155342e-09 ] [ 1.3769554488609026e-10 -2.958857646048313e-09 -8.507594706510279e-10 ] [ 5.388058131732837e-09 -6.7519809953071666e-09 -4.83520497868843e-09 ] [ -1.0229661723191756e-08 6.998523773498208e-09 7.199147528866474e-09 ] [ -1.5616324198870215e-09 2.3135202895271847e-09 -2.902178725475568e-09 ] [ 9.124424213982189e-09 -9.815703023798784e-11 -3.3895526824221624e-09 ] [ -2.7942412080559066e-09 -6.44849974393081e-10 4.872001528267696e-09 ] [ -3.297433294561997e-10 -2.999444464859405e-10 1.3925148268961396e-09 ] [ 4.913871690552048e-09 -7.123541615219232e-10 -2.5229242932127584e-09 ] [ -1.3341228590804354e-09 1.012909854410465e-08 -1.6035357472274245e-09 ] [ 2.190009455135685e-09 -2.1660082084854528e-10 1.1202048829834196e-09 ] [ 8.210602590883486e-09 -3.1258595648114283e-09 1.7777521070963405e-09 ] [ 4.929040618144796e-09 5.399024550049227e-09 1.8164012535022368e-09 ] [ 1.9249302945302974e-10 -3.018111584886008e-09 -5.556009179926115e-09 ] [ -2.962290309458377e-09 2.2295827370164587e-09 1.6922984148493515e-09 ] [ 3.5515115900536478e-09 1.0938442710413972e-09 4.649580159973446e-09 ] [ 2.8439823834252633e-09 -1.3751754306351937e-10 1.143161029823904e-10 ] [ 6.197582062259011e-09 2.992416677329928e-09 -5.236581464642936e-09 ] [ 1.26740181588384e-10 3.0326583872968993e-09 2.0101696155454234e-09 ] [ 1.1332570148247669e-09 -2.345542833429452e-09 5.792345612389674e-09 ] [ 1.2886079052014247e-09 8.493612511140557e-10 3.6126911849718817e-09 ] [ -2.0791702356380926e-10 1.8915066471731404e-09 -2.4746765066716493e-09 ] [ 7.265601649438044e-09 1.1080794500995431e-09 -6.934158570804838e-09 ] [ -8.721083139055258e-10 2.764498080832051e-10 1.5685139286910197e-09 ] [ 3.341889530129983e-09 -5.618867215072299e-09 -3.754969275428784e-09 ] [ 2.262311520373175e-09 2.0219517019794624e-09 -1.5499414973027059e-09 ] [ -5.548635642681868e-10 4.648079401132742e-10 2.2150942538345646e-09 ] [ -3.9716045430746764e-09 -4.793153289792941e-10 -7.0617075311514e-09 ] [ -7.907798098911755e-09 1.3732970387649677e-09 4.84253717977586e-10 ] [ -1.0060929133242852e-08 2.7752456418220398e-09 8.803998182446589e-09 ] [ 2.724763139330239e-09 2.22278053595519e-09 1.2862142533299495e-09 ] [ -6.061455849372995e-09 -7.656902206842e-09 -9.229417892078791e-09 ] [ -6.48802576160127e-09 -2.0575124927311047e-09 6.092237988135439e-09 ] [ -5.915130340336627e-09 3.2680602701375466e-09 1.7040558277634304e-09 ] [ -3.2160119604342375e-09 3.0119310283536097e-09 2.0737580830130302e-10 ] [ -3.859676804780913e-09 -7.879475621697565e-09 -1.940328173162158e-09 ] [ -8.501727856160233e-09 -3.818529544587865e-09 7.860104024610794e-09 ] [ -5.272323141135067e-09 -5.040814227047639e-09 -4.3239847055708353e-10 ] [ -2.8458413889583777e-09 -6.379132225391978e-09 -4.02951121159194e-09 ] [ -5.633464486046746e-09 5.076735026885975e-09 -5.484843378348096e-11 ] [ -5.72249263433474e-09 3.879988078455781e-09 4.681790799410995e-09 ] [ -1.4726116416114835e-09 -3.7071322869732484e-09 1.3250981186107932e-09 ] [ -3.694711252502834e-09 6.270167552540721e-09 -7.56341439993001e-09 ] [ -5.523132035014312e-09 -7.654281366325696e-09 -2.8453658629373244e-09 ] [ -4.764495156576691e-10 -2.3773053440661637e-09 -1.3568898849926004e-08 ] [ -1.0684293919151006e-08 -5.50835708265262e-09 8.630969996759659e-09 ] [ -3.7077153190455576e-09 -8.308443191238867e-09 2.2112208316361185e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -200.07205 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.205507609855287e-17 } }