{ "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" [ 10.5774 0 0 ] "si-unit" "m" "si-value" [ 1.05774e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.5435 9.41396 0 ] "si-unit" "m" "si-value" [ -5.543500000000001e-10 9.41396e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.064938 0.0467405 10.4512 ] "si-unit" "m" "si-value" [ 6.4938e-12 4.67405e-12 1.04512e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.236369 0.26893 0.312575 ] [ -0.468457 -0.0551533 2.71797 ] [ 0.155919 0.092588 5.15124 ] [ -0.018441 0.0929563 7.82273 ] [ -1.55477 1.97581 -0.267213 ] [ -1.04358 2.17509 2.21266 ] [ -1.40284 2.08288 5.10665 ] [ -1.53193 2.47262 7.67232 ] [ -2.52557 4.36371 -0.0687127 ] [ -2.63168 4.78588 2.11088 ] [ -2.8285 4.66387 4.81651 ] [ -2.43747 4.62598 7.37597 ] [ -4.03263 6.85233 0.0129409 ] [ -3.84994 6.83623 2.55746 ] [ -3.98778 6.95546 5.08975 ] [ -4.04437 7.15345 7.98474 ] [ 2.7925 -0.150709 -0.236912 ] [ 2.52744 0.0585484 2.75097 ] [ 2.97937 0.0253826 4.99024 ] [ 2.79178 -0.125765 7.78546 ] [ 1.17257 2.07204 0.331708 ] [ 1.3094 2.34381 2.76563 ] [ 1.18538 2.29758 5.23355 ] [ 1.59625 2.2364 7.51626 ] [ 0.209736 4.7052 -0.38166 ] [ 0.0212178 4.79108 2.50518 ] [ 0.14278 4.68614 5.40679 ] [ 0.0689267 4.99276 7.69231 ] [ -1.30113 6.84139 -0.125401 ] [ -1.32129 6.9098 2.46812 ] [ -1.40757 6.90228 4.65006 ] [ -1.51326 6.89042 7.78065 ] [ 5.65863 -0.119012 -0.254989 ] [ 5.10197 -0.169957 2.56638 ] [ 5.09243 0.203313 5.33098 ] [ 5.4779 0.0404503 7.67487 ] [ 4.26427 2.43752 0.163886 ] [ 3.82857 2.25448 2.19664 ] [ 4.05658 2.33431 4.68086 ] [ 4.02669 2.41042 7.33784 ] [ 2.70197 4.51023 -0.181109 ] [ 2.69021 4.95442 2.77602 ] [ 2.76302 4.59982 5.27878 ] [ 2.51118 4.74862 7.54636 ] [ 1.32887 6.836 -0.11303 ] [ 1.20887 6.93781 2.26344 ] [ 1.34794 6.78344 4.99463 ] [ 1.1866 6.82578 7.72723 ] [ 7.89632 -0.0170417 0.0255252 ] [ 7.53531 0.00656563 2.93328 ] [ 7.75351 0.543148 5.15254 ] [ 7.57049 -0.0404042 7.95999 ] [ 6.60423 2.27111 -0.0474532 ] [ 6.37919 2.09166 2.92245 ] [ 6.73055 2.30287 5.30103 ] [ 6.58072 2.36604 7.68857 ] [ 5.17021 4.6802 0.219605 ] [ 5.33653 4.41662 2.44533 ] [ 5.28123 4.72183 5.09151 ] [ 4.95328 4.74786 7.55719 ] [ 4.06766 6.86832 -0.154912 ] [ 3.74255 7.04003 2.54371 ] [ 3.95151 7.01529 5.08037 ] [ 3.49217 7.04854 7.79727 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 2.36369e-11 2.6893e-11 3.12575e-11 ] [ -4.6845700000000004e-11 -5.5153300000000005e-12 2.71797e-10 ] [ 1.55919e-11 9.258800000000001e-12 5.15124e-10 ] [ -1.8440999999999998e-12 9.29563e-12 7.822730000000001e-10 ] [ -1.5547700000000002e-10 1.97581e-10 -2.67213e-11 ] [ -1.04358e-10 2.17509e-10 2.2126600000000002e-10 ] [ -1.4028400000000001e-10 2.08288e-10 5.10665e-10 ] [ -1.5319300000000002e-10 2.47262e-10 7.672320000000001e-10 ] [ -2.5255700000000003e-10 4.36371e-10 -6.87127e-12 ] [ -2.6316799999999996e-10 4.78588e-10 2.11088e-10 ] [ -2.8285e-10 4.663870000000001e-10 4.81651e-10 ] [ -2.43747e-10 4.62598e-10 7.37597e-10 ] [ -4.0326300000000004e-10 6.85233e-10 1.29409e-12 ] [ -3.84994e-10 6.83623e-10 2.55746e-10 ] [ -3.9877800000000003e-10 6.955460000000001e-10 5.089750000000001e-10 ] [ -4.04437e-10 7.153450000000001e-10 7.984740000000001e-10 ] [ 2.7925e-10 -1.5070900000000002e-11 -2.3691200000000002e-11 ] [ 2.52744e-10 5.85484e-12 2.7509700000000004e-10 ] [ 2.97937e-10 2.53826e-12 4.99024e-10 ] [ 2.7917800000000005e-10 -1.2576499999999999e-11 7.78546e-10 ] [ 1.17257e-10 2.07204e-10 3.31708e-11 ] [ 1.3094e-10 2.34381e-10 2.76563e-10 ] [ 1.1853800000000002e-10 2.29758e-10 5.23355e-10 ] [ 1.59625e-10 2.2364000000000002e-10 7.51626e-10 ] [ 2.09736e-11 4.705199999999999e-10 -3.8166e-11 ] [ 2.12178e-12 4.79108e-10 2.50518e-10 ] [ 1.4278e-11 4.68614e-10 5.40679e-10 ] [ 6.89267e-12 4.99276e-10 7.69231e-10 ] [ -1.30113e-10 6.84139e-10 -1.2540100000000002e-11 ] [ -1.32129e-10 6.9098e-10 2.46812e-10 ] [ -1.4075700000000001e-10 6.902280000000001e-10 4.65006e-10 ] [ -1.51326e-10 6.89042e-10 7.780649999999999e-10 ] [ 5.65863e-10 -1.1901200000000002e-11 -2.5498900000000004e-11 ] [ 5.10197e-10 -1.69957e-11 2.5663800000000004e-10 ] [ 5.09243e-10 2.03313e-11 5.33098e-10 ] [ 5.4779e-10 4.04503e-12 7.674870000000001e-10 ] [ 4.2642699999999997e-10 2.4375200000000003e-10 1.63886e-11 ] [ 3.8285700000000004e-10 2.2544800000000002e-10 2.19664e-10 ] [ 4.0565800000000006e-10 2.33431e-10 4.680860000000001e-10 ] [ 4.0266900000000006e-10 2.41042e-10 7.337840000000001e-10 ] [ 2.7019700000000003e-10 4.5102300000000004e-10 -1.81109e-11 ] [ 2.6902100000000003e-10 4.95442e-10 2.77602e-10 ] [ 2.7630200000000003e-10 4.5998200000000007e-10 5.27878e-10 ] [ 2.51118e-10 4.74862e-10 7.546360000000001e-10 ] [ 1.32887e-10 6.836000000000001e-10 -1.1303e-11 ] [ 1.2088699999999998e-10 6.93781e-10 2.2634400000000003e-10 ] [ 1.34794e-10 6.78344e-10 4.99463e-10 ] [ 1.1866e-10 6.82578e-10 7.72723e-10 ] [ 7.89632e-10 -1.70417e-12 2.55252e-12 ] [ 7.53531e-10 6.565630000000001e-13 2.93328e-10 ] [ 7.75351e-10 5.4314799999999996e-11 5.15254e-10 ] [ 7.570490000000001e-10 -4.040420000000001e-12 7.95999e-10 ] [ 6.60423e-10 2.2711100000000004e-10 -4.74532e-12 ] [ 6.379190000000001e-10 2.09166e-10 2.92245e-10 ] [ 6.73055e-10 2.3028700000000001e-10 5.30103e-10 ] [ 6.580720000000001e-10 2.36604e-10 7.68857e-10 ] [ 5.17021e-10 4.6802e-10 2.19605e-11 ] [ 5.33653e-10 4.41662e-10 2.44533e-10 ] [ 5.28123e-10 4.72183e-10 5.091510000000001e-10 ] [ 4.953280000000001e-10 4.74786e-10 7.55719e-10 ] [ 4.06766e-10 6.86832e-10 -1.54912e-11 ] [ 3.74255e-10 7.04003e-10 2.54371e-10 ] [ 3.95151e-10 7.01529e-10 5.08037e-10 ] [ 3.4921700000000004e-10 7.04854e-10 7.79727e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -1.3600633 -5.338075 -1.1596022 ] [ 0.7407728 -0.386387 0.0973341 ] [ 0.009191 -2.0853178 0.4409054 ] [ 0.1506261 -0.3761911 -0.3262024 ] [ 1.6193055 1.4987409 -0.6579862 ] [ -1.3319645 1.5259888 1.1497131 ] [ 4.5103598 3.7315321 -0.056154 ] [ 1.6561244 -1.8885827 0.0951034 ] [ 0.1093589 1.4981285 -1.4138699 ] [ -0.0149711 -1.9223602 1.8871805 ] [ 2.0900634 -0.509482 0.986121 ] [ -1.3888764 0.7849258 -0.4885088 ] [ 1.3627134 0.9973485 -0.3760816 ] [ -1.3394001 1.3538533 0.0886438 ] [ -0.1396665 1.812104 0.3360672 ] [ -1.3389005 -0.606646 -1.1242892 ] [ 0.403281 -0.0170772 0.7263006 ] [ -0.7910317 -1.1080206 -1.3246157 ] [ -4.1484909 -1.933933 0.9236256 ] [ -0.4024094 0.911552 -0.0919548 ] [ 3.1040269 4.7239374 -0.2100645 ] [ 0.9087636 1.0966699 -0.3180389 ] [ 1.2489336 0.7473622 -0.5538921 ] [ -0.6871452 -0.8151347 0.3207182 ] [ -1.3144883 -1.9355089 1.3177917 ] [ 0.0807252 -2.6185841 0.1311437 ] [ -1.7198988 -0.5663592 -2.1045062 ] [ -2.0416212 -4.0190198 0.5551097 ] [ -1.1083812 1.0121092 -0.6294319 ] [ -0.3433075 1.4408409 -1.3050499 ] [ 0.5254313 0.399695 2.5737543 ] [ -0.9077518 1.7928619 0.7546172 ] [ -4.2326373 -0.8542387 1.4148131 ] [ -1.1677431 -0.0628896 -0.7404479 ] [ 1.9683233 -1.9206604 -0.1574373 ] [ -4.3571387 -1.0305024 -0.1208343 ] [ -1.7410202 -1.8533868 -2.5336861 ] [ -0.7658098 0.0253465 2.7027002 ] [ -0.6050583 1.8770481 1.0398322 ] [ 0.4587058 -1.0045391 -0.9195984 ] [ -0.619489 -0.5340989 -0.1937705 ] [ 0.300391 -3.1520071 -0.2394998 ] [ -0.1508673 -0.7539259 -1.5185171 ] [ 1.4229241 -2.8879575 1.5051681 ] [ 0.6363505 1.1626706 -0.1149828 ] [ 0.7690461 1.7667741 0.4716032 ] [ -0.4180655 0.1777212 -0.0281379 ] [ -0.3441971 4.7080218 -0.4509271 ] [ 1.9761457 -2.5977743 0.4581675 ] [ 2.0966298 -1.2248995 -1.6138546 ] [ 0.7355247 -7.1124605 1.1932769 ] [ 5.4256261 -0.1893326 -0.7475865 ] [ -1.3160349 1.0958261 -0.3031244 ] [ -0.5735897 2.016083 -1.7700442 ] [ -4.0787899 4.8031743 0.3622633 ] [ -0.7050376 1.4682681 1.0886458 ] [ 1.4433005 0.3870867 -0.9776744 ] [ -0.2732844 0.7893597 1.4733719 ] [ -0.2275378 0.0970415 0.2035442 ] [ 1.9403758 0.5709021 -0.0461701 ] [ -1.7780507 1.5834776 0.2219475 ] [ 2.0196421 0.7264979 -0.3890441 ] [ 0.2230691 0.6817224 0.3118981 ] [ 3.7969882 2.0406806 0.1742244 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -2.1790616220680966e-09 -8.55253896507696e-09 -1.8578875342682456e-09 ] [ 1.1868488614845543e-09 -6.190602179810496e-10 1.559464194266093e-10 ] [ 1.47256053217728e-11 -3.3410474260980903e-09 7.064083238644723e-10 ] [ 2.413296159022829e-10 -6.027245853730349e-10 -5.226338589288499e-10 ] [ 2.5944134140328546e-09 2.401247630616751e-09 -1.0542101064490328e-09 ] [ -2.1340423816355615e-09 2.444903578962647e-09 1.8420434494474926e-09 ] [ 7.226393022956164e-09 5.9785734903847275e-09 -8.996862596440321e-11 ] [ 2.6534037948164275e-09 -3.0258430483873404e-09 1.5237244403859074e-10 ] [ 1.752122728564051e-10 2.400266457654173e-09 -2.265269298632834e-09 ] [ -2.398634640765888e-11 -3.0799605691964123e-09 3.0235964763296543e-09 ] [ 3.3486507154697588e-09 -8.162801491184256e-10 1.579940011479917e-09 ] [ -2.225225297260869e-09 1.2575897658227367e-09 -7.826773784150631e-10 ] [ 2.183307550330879e-09 1.5979284494899489e-09 -6.025491470330573e-10 ] [ -2.145955526117182e-09 2.1691121052529286e-09 1.4202302393887105e-10 ] [ -2.237704010089632e-10 2.903310663258163e-09 5.384390108577178e-10 ] [ -2.1451550786774305e-09 -9.719540383018368e-10 -1.8013098712579354e-09 ] [ 6.461273898128448e-10 -2.7360690588725762e-11 1.1636618409930126e-09 ] [ -1.2673724960516795e-09 -1.7752447006847883e-09 -2.1222683060846267e-09 ] [ -6.64661513158155e-09 -3.0985022387936063e-09 1.4798113426923727e-09 ] [ -6.447309326701555e-10 1.4604673030434816e-09 -1.4732783073033986e-10 ] [ 4.9731993295143e-09 7.568582060402737e-09 -3.365604307600416e-10 ] [ 1.455999793754043e-09 1.757058874515074e-09 -5.095544900849492e-10 ] [ 2.001012214851579e-09 1.1974062441096538e-09 -8.874329730658157e-10 ] [ -1.1009279745349403e-09 -1.3059897591428218e-09 5.138472019050586e-10 ] [ -2.106042422575137e-09 -3.1010271089303253e-09 2.1113350528242874e-09 ] [ 1.2933602814940417e-10 -4.19543422461861e-09 2.1011537010520897e-10 ] [ -2.755581647501975e-09 -9.074074692149913e-10 -3.371790631968649e-09 ] [ -3.2710377551696406e-09 -6.439179562092292e-09 8.893837833193019e-10 ] [ -1.775822445574249e-09 1.6215776979365915e-09 -1.0084610745657235e-09 ] [ -5.50039250245296e-10 2.308481604272431e-09 -2.090920438757378e-09 ] [ 8.418337446965512e-10 6.403819844506561e-10 4.12360896714347e-09 ] [ -1.4543787114491174e-09 2.8724814205030674e-09 1.2090300354935577e-09 ] [ -6.781432526386037e-09 -1.3686412737225851e-09 2.2667804716215723e-09 ] [ -1.8709306939205166e-09 -1.0076024681146369e-10 -1.1863283143004565e-09 ] [ 3.153601573435905e-09 -3.0772371893763767e-09 -2.5224236130187585e-10 ] [ -6.980905758722905e-09 -1.65104685295829e-09 -1.9359789045073345e-10 ] [ -2.78942186078054e-09 -2.9694530002593257e-09 -4.059412633865932e-09 ] [ -1.2269625575395239e-09 4.06095697191072e-11 4.330203073471485e-09 ] [ -9.694102624809928e-10 3.0073625819370607e-09 1.6659948403950298e-09 ] [ 7.349277085853607e-10 -1.6094490606994732e-09 -1.4733590570050868e-09 ] [ -9.925307926427712e-10 -8.557207707749972e-10 -3.1045456490072645e-10 ] [ 4.812794372987328e-10 -5.0500720842156076e-09 -3.837209802462759e-10 ] [ -2.4171606090321986e-10 -1.207922450795599e-09 -2.4329325959050157e-09 ] [ 2.2797757261928813e-09 -4.627017988364016e-09 2.4115451401939564e-09 ] [ 1.0195458937343906e-09 1.8628036530115087e-09 -1.8422275395412225e-10 ] [ 1.2321476817374188e-09 2.8306841572549613e-09 7.555916213344665e-10 ] [ -6.698147700630624e-10 2.8474075166052095e-10 -4.508188553840832e-11 ] [ -5.514645465671597e-10 7.543082458176734e-09 -7.224648573051437e-10 ] [ 3.1661344398344506e-09 -4.162093249575086e-09 7.340652569103841e-10 ] [ 3.35917124803258e-09 -1.96250534172961e-09 -2.5856801094905357e-09 ] [ 1.178440478360934e-09 -1.1395417929463478e-08 1.9118403513206997e-09 ] [ 8.692811290622283e-09 -3.033442652752781e-10 -1.1977656123256993e-09 ] [ -2.108520348936866e-09 1.7557069578824429e-09 -4.856588268740276e-10 ] [ -9.189920072716858e-10 3.2301210481923266e-09 -2.8359234350226395e-09 ] [ -6.534941818935171e-09 7.695533569087405e-09 5.804097898338567e-10 ] [ -1.1295947595049423e-09 2.3524248228864364e-09 1.744202849092113e-09 ] [ 2.3124223178889505e-09 6.201812609626234e-10 -1.5664070664346677e-09 ] [ -4.378498765093555e-10 1.2646936567417017e-09 2.360602011923676e-09 ] [ -3.6455574350826626e-10 1.5547762254736322e-10 3.261137585394394e-10 ] [ 3.108824742326097e-09 9.146859973856236e-10 -7.397265479999809e-11 ] [ -2.848751262137075e-09 2.537010790280494e-09 3.55599095545008e-10 ] [ 3.2358233550034157e-09 1.1639779504402964e-09 -6.233173614801774e-10 ] [ 3.573960968428973e-10 1.0922396911556658e-09 4.997158438919405e-10 ] [ 6.083445723493475e-09 3.2695307478401167e-09 2.7913826045290753e-10 ] ] } "unrelaxed-potential-energy" { "source-value" -182.55863 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.924911689112775e-17 } }