{ "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" [ 10.7214064 0 0 ] "si-unit" "m" "si-value" [ 1.07214064e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ 0 10.7214064 0 ] "si-unit" "m" "si-value" [ 0.0 1.07214064e-09 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0 0 10.7214064 ] "si-unit" "m" "si-value" [ 0.0 0.0 1.07214064e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.7474348000000001 1.3566484 2.4661654 ] [ 3.7930074 1.3823234 0.9870934000000001 ] [ 2.5737724 3.3474354 0.767949 ] [ 3.7648994 4.815169399999999 2.1499764 ] [ 3.0137604 1.4107964 3.2564374 ] [ 0.5088250000000001 4.2596834 4.134125399999999 ] [ 2.7813774 3.6322814 3.9277604 ] [ 0.1382832 0.7145773000000001 6.9015154 ] [ 3.6051934 2.2632784 7.5728604 ] [ 5.050567399999999 0.3277409 7.6820704 ] [ 1.4727124 3.5669994 7.2343724 ] [ 4.2625904 3.5307784 5.7049524 ] [ 0.3298107 0.8699519 9.351267400000001 ] [ 2.2715364 0.08912199999999999 10.4293864 ] [ 1.1090834 4.8451154 9.1114294 ] [ 0.404481 3.0790644 10.5059364 ] [ 3.3529054 4.6064704 9.7055254 ] [ 5.191814399999999 3.5385334 8.747705400000001 ] [ 2.2743714 6.6393214 1.9588384 ] [ 0.6296184 7.8485834 0.7798822000000001 ] [ 1.4862824 9.821246400000001 1.8076434 ] [ 3.5755814 8.5946914 1.9677864 ] [ 4.8230694 8.9096154 0.01598693 ] [ 1.9380714 7.1030964 4.2243454 ] [ 5.003666399999999 6.413360399999999 4.620546399999999 ] [ 2.3549014 10.2595364 4.5353794 ] [ 0.5440255 8.889372400000001 3.9173834 ] [ 3.8541014 8.486995400000001 4.2980374 ] [ 1.2484134 5.595097399999999 5.9667584 ] [ 3.6811044 5.7701274 6.6082494 ] [ 2.8084744 7.4203914 8.310435400000001 ] [ 0.3466802 7.253635399999999 9.118672400000001 ] [ 4.170744399999999 6.746182399999999 10.1490864 ] [ 3.5592224 9.6026504 8.8681414 ] [ 5.726261399999999 2.4390064 0.052592 ] [ 7.5030264 3.3028134 1.4234364 ] [ 6.095663399999999 5.180199399999999 1.6534804 ] [ 9.4898854 4.477316399999999 0.8527513 ] [ 7.3980934 2.5336164 3.6568184 ] [ 10.3650864 1.1276694 4.5652574 ] [ 8.3976124 0.3427561 3.6161054 ] [ 6.4005564 4.3829354 4.952165399999999 ] [ 9.3361484 3.1353254 4.908195399999999 ] [ 6.9100414 1.0669064 6.4257824 ] [ 6.6587564 4.8499854 7.2999014 ] [ 8.9032674 4.9671784 7.9166624 ] [ 9.893426400000001 2.8875254 7.189401399999999 ] [ 8.1441614 1.6540974 8.3060294 ] [ 6.4788484 0.6125187000000001 9.5588894 ] [ 6.9144514 8.092672400000001 0.6861008000000001 ] [ 9.6321404 8.1146384 2.3571034 ] [ 9.7212584 10.4966864 1.6817724 ] [ 8.0826594 5.921741399999999 4.085966399999999 ] [ 6.5297464 7.1545084 2.8795724 ] [ 10.0352464 5.7753134 2.7731444 ] [ 5.856280399999999 6.9785144 6.7980034 ] [ 8.022413400000001 7.4633084 5.8584324 ] [ 10.0644264 6.7508624 6.942254399999999 ] [ 7.434685399999999 9.742148400000001 5.3351684 ] [ 8.782833400000001 10.3404964 7.2453314 ] [ 6.4954374 6.1155304 10.2274864 ] [ 8.9429984 6.1047924 9.968206400000001 ] [ 9.8498584 9.5093244 9.231209400000001 ] [ 8.1046154 10.0100564 10.6967964 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 7.474348000000001e-11 1.3566484e-10 2.4661654e-10 ] [ 3.7930074e-10 1.3823234e-10 9.870934000000002e-11 ] [ 2.5737724e-10 3.3474354000000003e-10 7.67949e-11 ] [ 3.7648994e-10 4.815169399999999e-10 2.1499764e-10 ] [ 3.0137604e-10 1.4107964e-10 3.2564374e-10 ] [ 5.088250000000001e-11 4.2596834000000003e-10 4.1341253999999996e-10 ] [ 2.7813774000000005e-10 3.6322814000000003e-10 3.9277604e-10 ] [ 1.382832e-11 7.145773000000001e-11 6.901515400000001e-10 ] [ 3.6051934e-10 2.2632784e-10 7.5728604e-10 ] [ 5.0505674e-10 3.277409e-11 7.6820704e-10 ] [ 1.4727124000000002e-10 3.5669994e-10 7.2343724e-10 ] [ 4.2625904e-10 3.5307784000000003e-10 5.7049524e-10 ] [ 3.298107e-11 8.699519e-11 9.351267400000002e-10 ] [ 2.2715364000000002e-10 8.9122e-12 1.04293864e-09 ] [ 1.1090834e-10 4.8451154e-10 9.111429400000001e-10 ] [ 4.04481e-11 3.0790644000000004e-10 1.05059364e-09 ] [ 3.3529054e-10 4.6064704e-10 9.7055254e-10 ] [ 5.1918144e-10 3.5385334e-10 8.747705400000001e-10 ] [ 2.2743714000000002e-10 6.6393214e-10 1.9588384000000002e-10 ] [ 6.296184000000001e-11 7.848583400000001e-10 7.798822000000001e-11 ] [ 1.4862824e-10 9.821246400000001e-10 1.8076434e-10 ] [ 3.5755814e-10 8.5946914e-10 1.9677864e-10 ] [ 4.8230694e-10 8.9096154e-10 1.598693e-12 ] [ 1.9380714000000003e-10 7.1030964e-10 4.2243454e-10 ] [ 5.003666399999999e-10 6.413360399999999e-10 4.6205463999999996e-10 ] [ 2.3549014000000003e-10 1.02595364e-09 4.5353794000000004e-10 ] [ 5.4402550000000006e-11 8.889372400000001e-10 3.9173834e-10 ] [ 3.8541013999999997e-10 8.486995400000002e-10 4.2980374e-10 ] [ 1.2484134e-10 5.595097399999999e-10 5.9667584e-10 ] [ 3.6811044000000003e-10 5.7701274e-10 6.6082494e-10 ] [ 2.8084744000000004e-10 7.4203914e-10 8.310435400000001e-10 ] [ 3.466802e-11 7.2536354e-10 9.118672400000002e-10 ] [ 4.1707443999999997e-10 6.746182399999999e-10 1.0149086400000001e-09 ] [ 3.5592224e-10 9.6026504e-10 8.868141400000001e-10 ] [ 5.7262614e-10 2.4390064e-10 5.2592e-12 ] [ 7.503026400000001e-10 3.3028134e-10 1.4234364e-10 ] [ 6.095663399999999e-10 5.1801994e-10 1.6534804e-10 ] [ 9.489885400000002e-10 4.4773164e-10 8.527513000000001e-11 ] [ 7.3980934e-10 2.5336164e-10 3.6568184000000005e-10 ] [ 1.03650864e-09 1.1276694e-10 4.5652574e-10 ] [ 8.3976124e-10 3.427561e-11 3.6161054e-10 ] [ 6.400556400000001e-10 4.3829354e-10 4.9521654e-10 ] [ 9.3361484e-10 3.1353254000000005e-10 4.9081954e-10 ] [ 6.9100414e-10 1.0669063999999999e-10 6.4257824e-10 ] [ 6.6587564e-10 4.8499854e-10 7.299901400000001e-10 ] [ 8.903267400000001e-10 4.9671784e-10 7.9166624e-10 ] [ 9.893426400000002e-10 2.8875254e-10 7.189401399999999e-10 ] [ 8.1441614e-10 1.6540974e-10 8.3060294e-10 ] [ 6.478848400000001e-10 6.125187000000001e-11 9.558889400000001e-10 ] [ 6.9144514e-10 8.092672400000002e-10 6.861008e-11 ] [ 9.6321404e-10 8.114638400000001e-10 2.3571034e-10 ] [ 9.721258400000001e-10 1.04966864e-09 1.6817724000000002e-10 ] [ 8.0826594e-10 5.9217414e-10 4.0859663999999994e-10 ] [ 6.5297464e-10 7.154508400000001e-10 2.8795724e-10 ] [ 1.00352464e-09 5.7753134e-10 2.7731444000000003e-10 ] [ 5.856280399999999e-10 6.9785144e-10 6.7980034e-10 ] [ 8.022413400000002e-10 7.4633084e-10 5.8584324e-10 ] [ 1.00644264e-09 6.7508624e-10 6.942254399999998e-10 ] [ 7.434685399999999e-10 9.742148400000001e-10 5.3351684e-10 ] [ 8.782833400000002e-10 1.03404964e-09 7.245331400000001e-10 ] [ 6.4954374e-10 6.1155304e-10 1.02274864e-09 ] [ 8.942998400000001e-10 6.104792400000001e-10 9.968206400000002e-10 ] [ 9.8498584e-10 9.5093244e-10 9.231209400000002e-10 ] [ 8.1046154e-10 1.00100564e-09 1.06967964e-09 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 0.0001024 0.0002133 5.57e-05 ] [ 0.0001182 -0.0002278 0.0005384 ] [ 0.0006173 -0.0015096 0.0016935 ] [ 6.24e-05 7.4e-06 -0.0003842 ] [ -6.06e-05 0.00102 -0.0003359 ] [ -0.000537 3.08e-05 0.0004447 ] [ -1.81e-05 0.0002918 -0.0006272 ] [ -0.0001014 -0.0001095 0.000194 ] [ -0.0001637 -0.0001526 -0.0004365 ] [ -0.0001203 -6.32e-05 -0.0003702 ] [ -0.0004603 -0.0001621 -7.17e-05 ] [ 0.0001348 -1.3e-06 -4e-07 ] [ 0.0003234 -0.000712 0.0001968 ] [ -0.0001195 -0.0002761 0.0002115 ] [ -0.0007751 -0.0001561 -0.0005805 ] [ 0.0001736 -0.0003372 -1.38e-05 ] [ 0.0003573 0.000528 -0.0002678 ] [ -0.0001079 -3.04e-05 -0.0006228 ] [ 0.0004285 0.0002006 0.0001444 ] [ 0.0002635 6.71e-05 -0.0002001 ] [ 0.0002486 0.0001894 0.0003738 ] [ 0.0008041 6.1e-05 -0.0012346 ] [ 0.0001815 -0.0001757 0.0005439 ] [ 0.0001669 -0.0001282 0.0005758 ] [ 7.02e-05 -3.56e-05 -0.0004089 ] [ 0.0001492 -0.0009803 -6.7e-05 ] [ -0.0010258 0.0003439 0.0004979 ] [ 0.0002509 5.14e-05 0.0003955 ] [ -0.0001443 0.0004962 0.0003774 ] [ 4.98e-05 0.0001552 -0.0001408 ] [ 9.08e-05 0.0001237 -0.0002227 ] [ 5.92e-05 4.29e-05 4.57e-05 ] [ -6.56e-05 -0.000811 0.0004323 ] [ -0.0001026 0.0001665 -6.31e-05 ] [ -0.0001413 0.0001752 -6.57e-05 ] [ 0.0002727 0.0001894 -0.0002028 ] [ 0.0002563 -6.03e-05 0.0006828 ] [ 0.0004701 -0.0001141 -9.58e-05 ] [ 0.0002677 5.2e-06 -0.00023 ] [ -0.0001348 -6.86e-05 -6.71e-05 ] [ 0.000263 7.16e-05 -9.45e-05 ] [ -0.0003031 2.02e-05 -0.0001826 ] [ 0.000198 0.0005816 0.0002997 ] [ 0.00018 0.0005472 9.07e-05 ] [ -0.0003013 6.84e-05 -0.0004786 ] [ 0.000635 0.0005509 -0.0007315 ] [ -0.0003253 0.0001724 0.0002648 ] [ -0.0002499 -9.14e-05 0.0004031 ] [ -0.000657 -0.0001844 3.83e-05 ] [ 0.0002686 -0.0002782 -0.0004356 ] [ -0.0001841 -0.0003609 -0.0002317 ] [ 0.0003525 -0.0002273 0.0001903 ] [ 0.0003229 3.66e-05 6e-05 ] [ 0.0002237 0.0001798 0.0001027 ] [ 1.56e-05 5.54e-05 -0.0001975 ] [ -0.0002664 2.61e-05 -0.0001384 ] [ -0.0002756 0.0003917 -1.37e-05 ] [ 0.0001201 0.0010702 -0.0002305 ] [ -0.0004163 0.0002841 -7.72e-05 ] [ -0.0004132 -0.0001566 1.93e-05 ] [ 0.0002088 -0.0009331 0.0003079 ] [ 0.0002715 -0.0005719 -0.0004165 ] [ -0.0007922 -0.0001512 0.0003776 ] [ -0.0007164 0.0006519 0.0003791 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 1.640628873216e-13 3.417442760322e-13 8.92412385138e-14 ] [ 1.893772781388e-13 -3.6497583722520003e-13 8.626118997455999e-13 ] [ 9.890236361682e-13 -2.4186458466864e-12 2.713286129679e-12 ] [ 9.99758219616e-14 1.18561070916e-14 -6.155562627828001e-13 ] [ -9.709190402040001e-14 1.63422016668e-12 -5.381711313605999e-13 ] [ -8.60368852458e-13 4.9347040327200005e-14 7.124879491398001e-13 ] [ -2.89993970754e-14 4.675151418012e-13 -1.0048851848448e-12 ] [ -1.624607106876e-13 -1.7543834142300001e-13 3.10822266996e-13 ] [ -2.622763149858e-13 -2.444921543484e-13 -6.993501007409999e-13 ] [ -1.927418490702e-13 -1.012575632688e-13 -5.931257899068e-13 ] [ -7.374819046302e-13 -2.597128323714e-13 -1.148760646578e-13 ] [ 2.1597341026319999e-13 -2.0828296242e-15 -6.408706536e-16 ] [ 5.181439234356e-13 -1.140749763408e-12 3.1530836157120003e-13 ] [ -1.91460107763e-13 -4.4236096864739997e-13 3.38860358091e-13 ] [ -1.2418471090134001e-12 -2.500997725674e-13 -9.30063536037e-13 ] [ 2.781378636624e-13 -5.402539609848e-13 -2.21100375492e-14 ] [ 5.724577113282e-13 8.459492627520001e-13 -4.2906290258520003e-13 ] [ -1.728748588086e-13 -4.87061696736e-14 -9.978356076552e-13 ] [ 6.86532687669e-13 3.213966327804e-13 2.3135430594960003e-13 ] [ 4.2217354305900004e-13 1.075060521414e-13 -3.2059554446340003e-13 ] [ 3.9830111121240004e-13 3.034522544796e-13 5.988936257891999e-13 ] [ 1.2883102313994e-12 9.7732774674e-14 -1.9780472723364e-12 ] [ 2.90795059071e-13 -2.815024345938e-13 8.714238712326001e-13 ] [ 2.6740328021459997e-13 -2.053990444788e-13 9.225333058572e-13 ] [ 1.124727997068e-13 -5.70374881704e-14 -6.551300256426001e-13 ] [ 2.390447537928e-13 -1.5706137543102e-12 -1.07345834478e-13 ] [ -1.6435127911572e-12 5.509885444326e-13 7.977237460686e-13 ] [ 4.0198611747060006e-13 8.235187898760001e-14 6.33660858747e-13 ] [ -2.311940882862e-13 7.950000457908e-13 6.046614616716e-13 ] [ 7.97883963732e-14 2.486578135968e-13 -2.255864700672e-13 ] [ 1.454776383672e-13 1.981892496258e-13 -3.568047363918e-13 ] [ 9.48488567328e-14 6.87333775986e-14 7.32194721738e-14 ] [ -1.051027871904e-13 -1.299365250174e-12 6.926209588782e-13 ] [ -1.643833226484e-13 2.66762409561e-13 -1.010973456054e-13 ] [ -2.2638755838419998e-13 2.807013462768e-13 -1.052630048538e-13 ] [ 4.369135680918e-13 3.034522544796e-13 -3.249214213752e-13 ] [ 4.106378712942e-13 -9.66112510302e-14 1.0939662056952e-12 ] [ 7.531832356434e-13 -1.828083539394e-13 -1.534885215372e-13 ] [ 4.289026849218e-13 8.3313184968e-15 -3.6850062582e-13 ] [ -2.1597341026319999e-13 -1.099093170924e-13 -1.075060521414e-13 ] [ 4.21372454742e-13 1.147158469944e-13 -1.51405691913e-13 ] [ -4.856197377654e-13 3.23639680068e-14 -2.925574533684e-13 ] [ 3.17230973532e-13 9.318259303344e-13 4.801723372098001e-13 ] [ 2.8839179412e-13 8.767110541247999e-13 1.4531742070379998e-13 ] [ -4.827358198242e-13 1.0958888176559999e-13 -7.668017370323999e-13 ] [ 1.01738216259e-12 8.826391076706e-13 -1.1719922077710002e-12 ] [ -5.211880590402e-13 2.762152517016e-13 4.2425637268319997e-13 ] [ -4.003839408366e-13 -1.464389443476e-13 6.458374011654e-13 ] [ -1.052630048538e-12 -2.954413713096e-13 6.136336508220001e-14 ] [ 4.3034464389240004e-13 -4.4572553957879996e-13 -6.979081417704e-13 ] [ -2.949607183194e-13 -5.782255472106e-13 -3.7122432609779997e-13 ] [ 5.64767263485e-13 -3.641747489082e-13 3.048942134502e-13 ] [ 5.173428351185999e-13 5.86396648044e-14 9.613059804e-14 ] [ 3.5840691302579997e-13 2.880713587932e-13 1.645435403118e-13 ] [ 2.49939554904e-14 8.87605855236e-14 -3.16429885215e-13 ] [ -4.2681985529760004e-13 4.1816810147400003e-14 -2.217412461456e-13 ] [ -4.4155988033039995e-13 6.275725875378e-13 -2.19498198858e-14 ] [ 1.9242141374340002e-13 1.7146494337068002e-12 -3.69301714137e-13 ] [ -6.669861327342e-13 4.551783817194e-13 -1.236880361448e-13 ] [ -6.620193851688e-13 -2.509008608844e-13 3.09220090362e-14 ] [ 3.3453448117920003e-13 -1.4949910171854e-12 4.933101856086e-13 ] [ 4.34990956131e-13 -9.162848169846e-13 -6.67306568061e-13 ] [ -1.2692443294548e-12 -2.4224910706079996e-13 6.049818969984001e-13 ] [ -1.1477993405976e-12 1.0444589477046e-12 6.073851619494e-13 ] ] } "unrelaxed-potential-energy" { "source-value" -284.10086 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.551797595913052e-17 } }