{ "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" [ 10.8883 0 0 ] "si-unit" "m" "si-value" [ 1.08883e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.08893 9.25118 0 ] "si-unit" "m" "si-value" [ -5.08893e-10 9.25118e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.000292429 -0.0106915 10.0599 ] "si-unit" "m" "si-value" [ 2.92429e-14 -1.06915e-12 1.00599e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0165546 0.0046381 0.128623 ] [ -0.0234788 -0.0452155 2.54548 ] [ -0.00488727 -0.0046248 5.13702 ] [ -0.0447334 -0.306647 7.45196 ] [ -1.26306 2.30575 0.363968 ] [ -1.39208 2.33654 2.5263 ] [ -1.17537 2.25364 4.90735 ] [ -1.46062 2.40803 7.6638 ] [ -2.65707 4.84171 -0.172878 ] [ -2.69521 4.91401 2.73911 ] [ -2.71562 4.80584 5.08926 ] [ -2.41811 4.7596 7.57071 ] [ -3.78692 6.96269 -0.124184 ] [ -3.67368 6.79821 2.28555 ] [ -3.63384 6.77872 5.17021 ] [ -3.90874 6.88934 7.63294 ] [ 2.22908 0.0767241 0.0508547 ] [ 2.66227 -0.0303766 2.20661 ] [ 2.68937 -0.14877 5.17388 ] [ 2.69311 0.141266 7.96758 ] [ 1.48301 2.08354 -0.377774 ] [ 1.28213 2.1725 2.62382 ] [ 1.22126 2.22618 5.08282 ] [ 1.21936 2.44469 7.82317 ] [ 0.113886 4.55562 -0.179321 ] [ 0.0810082 4.45019 2.6631 ] [ 0.179801 4.81405 5.52672 ] [ 0.094404 4.56508 7.94684 ] [ -1.18564 6.74928 0.170597 ] [ -1.09246 6.89596 2.51272 ] [ -1.03539 6.71682 5.11403 ] [ -1.20238 6.93517 7.66034 ] [ 5.60211 -0.0612136 0.339346 ] [ 5.09974 -0.103113 2.43936 ] [ 5.14881 -0.0708218 5.59289 ] [ 5.38392 -0.436684 7.94408 ] [ 4.14454 2.22131 0.192156 ] [ 4.3364 2.25585 2.61036 ] [ 4.00854 2.31149 4.79378 ] [ 4.15702 2.19838 8.05353 ] [ 2.53922 4.31267 -0.130544 ] [ 2.70029 4.51493 2.3599 ] [ 2.72561 4.39358 4.81989 ] [ 2.34967 4.56726 7.95271 ] [ 1.36939 6.77949 0.133615 ] [ 1.51397 6.80918 2.22211 ] [ 1.61838 7.05731 5.27317 ] [ 1.40236 6.74712 8.09255 ] [ 7.86412 -0.181995 -0.31195 ] [ 7.87067 -0.599447 2.54961 ] [ 7.76506 -0.0197608 5.58805 ] [ 7.79642 0.0283804 7.68034 ] [ 6.64311 2.16023 0.00354923 ] [ 6.431 1.94137 2.84412 ] [ 6.70356 2.04741 5.1608 ] [ 6.74068 1.76825 7.94802 ] [ 5.37861 4.50506 -0.384157 ] [ 5.18526 4.8805 2.50278 ] [ 5.35878 4.63189 5.44052 ] [ 5.37541 4.43597 7.87672 ] [ 4.13979 6.76291 -0.435976 ] [ 3.98975 6.69094 2.61181 ] [ 4.38282 6.87505 5.19986 ] [ 3.92995 7.04105 8.08633 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 1.6554599999999999e-12 4.6381e-13 1.28623e-11 ] [ -2.3478800000000003e-12 -4.52155e-12 2.54548e-10 ] [ -4.887270000000001e-13 -4.624800000000001e-13 5.13702e-10 ] [ -4.47334e-12 -3.06647e-11 7.45196e-10 ] [ -1.2630600000000002e-10 2.3057500000000003e-10 3.6396800000000006e-11 ] [ -1.39208e-10 2.33654e-10 2.5263e-10 ] [ -1.1753700000000002e-10 2.25364e-10 4.907350000000001e-10 ] [ -1.46062e-10 2.40803e-10 7.6638e-10 ] [ -2.6570700000000003e-10 4.84171e-10 -1.7287800000000002e-11 ] [ -2.6952099999999997e-10 4.914010000000001e-10 2.7391100000000005e-10 ] [ -2.71562e-10 4.80584e-10 5.089260000000001e-10 ] [ -2.41811e-10 4.7596e-10 7.570710000000001e-10 ] [ -3.78692e-10 6.96269e-10 -1.2418400000000001e-11 ] [ -3.6736800000000003e-10 6.79821e-10 2.2855500000000002e-10 ] [ -3.63384e-10 6.77872e-10 5.17021e-10 ] [ -3.90874e-10 6.889340000000001e-10 7.63294e-10 ] [ 2.2290800000000002e-10 7.672410000000001e-12 5.08547e-12 ] [ 2.66227e-10 -3.0376600000000002e-12 2.20661e-10 ] [ 2.68937e-10 -1.4877e-11 5.17388e-10 ] [ 2.69311e-10 1.4126600000000001e-11 7.96758e-10 ] [ 1.48301e-10 2.0835400000000002e-10 -3.77774e-11 ] [ 1.2821300000000002e-10 2.1725e-10 2.62382e-10 ] [ 1.2212600000000001e-10 2.2261799999999999e-10 5.08282e-10 ] [ 1.21936e-10 2.4446900000000003e-10 7.82317e-10 ] [ 1.13886e-11 4.5556200000000004e-10 -1.79321e-11 ] [ 8.10082e-12 4.45019e-10 2.6631000000000003e-10 ] [ 1.79801e-11 4.814050000000001e-10 5.52672e-10 ] [ 9.4404e-12 4.5650800000000004e-10 7.94684e-10 ] [ -1.18564e-10 6.749279999999999e-10 1.7059700000000002e-11 ] [ -1.09246e-10 6.895959999999999e-10 2.51272e-10 ] [ -1.03539e-10 6.71682e-10 5.114029999999999e-10 ] [ -1.20238e-10 6.935170000000001e-10 7.66034e-10 ] [ 5.60211e-10 -6.1213600000000005e-12 3.39346e-11 ] [ 5.09974e-10 -1.03113e-11 2.43936e-10 ] [ 5.14881e-10 -7.0821800000000004e-12 5.59289e-10 ] [ 5.38392e-10 -4.3668400000000003e-11 7.94408e-10 ] [ 4.1445400000000004e-10 2.22131e-10 1.92156e-11 ] [ 4.3364000000000007e-10 2.2558500000000003e-10 2.6103600000000003e-10 ] [ 4.00854e-10 2.3114900000000002e-10 4.79378e-10 ] [ 4.1570200000000004e-10 2.19838e-10 8.05353e-10 ] [ 2.53922e-10 4.31267e-10 -1.30544e-11 ] [ 2.70029e-10 4.51493e-10 2.3599000000000003e-10 ] [ 2.72561e-10 4.39358e-10 4.81989e-10 ] [ 2.3496700000000004e-10 4.5672600000000005e-10 7.95271e-10 ] [ 1.36939e-10 6.77949e-10 1.3361500000000001e-11 ] [ 1.5139700000000001e-10 6.809179999999999e-10 2.2221099999999998e-10 ] [ 1.61838e-10 7.05731e-10 5.273170000000001e-10 ] [ 1.4023600000000002e-10 6.74712e-10 8.092549999999999e-10 ] [ 7.86412e-10 -1.8199499999999998e-11 -3.1195e-11 ] [ 7.87067e-10 -5.99447e-11 2.54961e-10 ] [ 7.76506e-10 -1.9760799999999998e-12 5.58805e-10 ] [ 7.79642e-10 2.8380400000000003e-12 7.68034e-10 ] [ 6.643110000000001e-10 2.16023e-10 3.5492300000000003e-13 ] [ 6.431e-10 1.9413700000000001e-10 2.84412e-10 ] [ 6.70356e-10 2.0474100000000002e-10 5.1608e-10 ] [ 6.74068e-10 1.76825e-10 7.94802e-10 ] [ 5.37861e-10 4.5050600000000005e-10 -3.841570000000001e-11 ] [ 5.18526e-10 4.8805e-10 2.50278e-10 ] [ 5.358780000000001e-10 4.63189e-10 5.44052e-10 ] [ 5.37541e-10 4.43597e-10 7.87672e-10 ] [ 4.13979e-10 6.76291e-10 -4.35976e-11 ] [ 3.98975e-10 6.69094e-10 2.6118100000000003e-10 ] [ 4.38282e-10 6.87505e-10 5.19986e-10 ] [ 3.92995e-10 7.04105e-10 8.086330000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -15.6290504 -2.7775213 2.9687115 ] [ -9.2675187 -5.7207356 7.6536934 ] [ -5.0212102 -3.6137405 -5.8385712 ] [ -4.2670395 4.4781493 -4.3992026 ] [ -9.4186598 -2.6823137 1.3338716 ] [ -12.6441494 -3.3512632 5.7179 ] [ -10.0237494 -0.5199974 -0.3189424 ] [ -4.7668741 -5.8072074 -5.8169043 ] [ -7.9790449 -13.5367939 9.6363751 ] [ -5.8069365 -15.8030123 -0.1876938 ] [ -4.712467 -15.5165195 -3.1207561 ] [ -10.48971 -9.8706953 -7.5995795 ] [ -9.0305913 -3.3117953 5.2010513 ] [ -12.4292828 1.2415999 7.3993744 ] [ -10.0988849 4.3576694 -6.6554464 ] [ -5.5978656 -2.3022604 -7.6176322 ] [ 4.0650804 -5.4655055 3.9415541 ] [ -3.4548179 0.0704466 13.6109735 ] [ -3.3772369 2.992251 -3.5632001 ] [ -1.1607796 -1.0628362 -14.4118157 ] [ -5.7546441 -0.9033575 12.7734448 ] [ -0.0007664 -0.4937043 2.7469517 ] [ 2.7591021 -1.1286632 2.0966386 ] [ -2.9467681 -9.2842179 -22.2401996 ] [ -9.9630901 -7.6835413 18.9227141 ] [ -4.0564184 -1.7331331 6.2263023 ] [ 1.3261652 -6.8382971 -8.911162 ] [ -9.8120014 -4.4721164 -15.898634 ] [ -5.6337584 2.3954081 3.7254252 ] [ -1.1456165 -1.7238914 10.2747901 ] [ -0.3781793 3.6903117 -7.1013163 ] [ -6.9557002 2.6690963 -6.7075777 ] [ -2.9181147 3.9018879 3.8710473 ] [ 2.809748 -0.4729953 15.4249485 ] [ -2.3083959 4.6525917 -9.6539645 ] [ -7.5170163 6.0899057 -5.6119076 ] [ 1.3323163 2.0876632 8.9791652 ] [ -2.8434516 6.5250465 2.823537 ] [ 0.4634432 0.5031275 8.686264 ] [ 0.7323373 2.1297782 -18.4651427 ] [ 9.8903261 -0.8614023 14.9903791 ] [ 1.7116913 -2.7592799 5.477801 ] [ 2.4910351 3.6703837 4.1587025 ] [ 15.7471089 -1.2022696 -23.7064605 ] [ 3.9920086 0.8016308 8.6685253 ] [ 0.4306324 -1.7820627 16.8615656 ] [ 5.8783757 -2.9210238 -8.4406019 ] [ 3.5877669 1.3097993 -16.0422275 ] [ 15.8845521 7.6243679 15.8991378 ] [ 10.1419189 14.3878647 8.6917662 ] [ 11.4703074 2.1161516 -17.1950636 ] [ 15.1450743 2.1269058 -9.2422473 ] [ 12.3485598 12.1886654 14.0243973 ] [ 18.2953721 7.9456667 1.4653064 ] [ 5.243919 10.7640442 -1.7446241 ] [ 2.0119803 18.0449583 -11.5901305 ] [ 8.2538848 2.4884304 18.9921627 ] [ 12.5892813 -3.7140983 3.2680982 ] [ 3.065584 -2.7624816 -3.9697457 ] [ 5.0219106 0.0973002 -21.0294332 ] [ 12.2382724 -0.790633 27.9239039 ] [ 9.7505245 7.2161078 4.6537065 ] [ 1.3429977 2.3222577 -2.7844769 ] [ 7.3885136 1.9798987 -29.2255264 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -2.5040499362488353e-08 -4.450079727297304e-09 4.756400198387091e-09 ] [ -1.4848201916298055e-08 -9.16562890761197e-09 1.2262568729280015e-08 ] [ -8.044865656842466e-09 -5.789850590439477e-09 -9.35442235258534e-09 ] [ -6.836550983255043e-09 7.1747861720234565e-09 -7.048299613952048e-09 ] [ -1.5090356655155112e-08 -4.297540335198086e-09 2.1370979102761944e-09 ] [ -2.025816072548512e-08 -5.3693155934240685e-09 9.1610857755486e-09 ] [ -1.605981707375152e-08 -8.331276840207517e-10 -5.110020608718816e-10 ] [ -7.63737430023978e-09 -9.304172005071891e-09 -9.319708151674126e-09 ] [ -1.2783839300416867e-08 -2.168833488585373e-08 1.5439175021679414e-08 ] [ -9.30373797542174e-09 -2.53192170538746e-08 -3.007186207066692e-10 ] [ -7.550204515896078e-09 -2.4860204983905363e-08 -5.000002503832967e-09 ] [ -1.680636825943614e-08 -1.581459737099362e-08 -1.2175868703125403e-08 ] [ -1.4468602372063683e-08 -5.3060810462510205e-09 8.333002865095324e-09 ] [ -1.9913906479538093e-08 1.9892623485567367e-09 1.185510476989777e-08 ] [ -1.6180197416235428e-08 6.981756091376799e-09 -1.0663200710919416e-08 ] [ -8.968769464592392e-09 -3.688627818263494e-09 -1.2204792317246015e-08 ] [ 6.512976832211374e-09 -8.756705205098487e-09 6.315065880666899e-09 ] [ -5.535228514104949e-09 1.128678964647444e-10 2.18071837076932e-08 ] [ -5.410930048662595e-09 4.794114635263134e-09 -5.708875942486463e-09 ] [ -1.8597739523438662e-09 -1.7028513254093508e-09 -2.3090274368054353e-08 ] [ -9.21995631400596e-09 -1.447338278648655e-09 2.0465314794248804e-08 ] [ -1.2279081722976e-12 -7.910014935653262e-10 4.401101828466577e-09 ] [ 4.420568915440331e-09 -1.808317806695669e-09 3.359185374862472e-09 ] [ -4.721242995636575e-09 -1.4874956984344548e-08 -3.5632728134616145e-08 ] [ -1.5962630160656726e-08 -1.2310390337233985e-08 3.031753038288234e-08 ] [ -6.4990987782076654e-09 -2.7767853564319857e-09 9.975636061280459e-09 ] [ 2.1247508962639366e-09 -1.0956159829969962e-08 -1.4277255538188707e-08 ] [ -1.5720559375855287e-08 -7.165120400608197e-09 -2.5472419907317956e-08 ] [ -9.026276070081224e-09 3.837866886714335e-09 5.968789207154777e-09 ] [ -1.835479987824861e-09 -2.7619785206335476e-09 1.6462028617474526e-08 ] [ -6.059100379224762e-10 5.912531177916818e-09 -1.1377563046503334e-08 ] [ -1.1144260333549126e-08 4.276363725755855e-09 -1.0746724261679462e-08 ] [ -4.675335187671919e-09 6.251513621867329e-09 6.202101533168788e-09 ] [ 4.501712593028232e-09 -7.578220176518202e-10 2.471349206735335e-08 ] [ -3.6984579730014004e-09 7.454273709282338e-09 -1.5467356347365495e-08 ] [ -1.2043587873257135e-08 9.757104615803414e-09 -8.991267228887018e-09 ] [ 2.134606044957334e-09 3.344805198701669e-09 1.4386208676265938e-08 ] [ -4.5557117134299145e-09 1.0454277038063481e-08 4.523805006634458e-09 ] [ 7.425178662261888e-10 8.060991244228349e-10 1.3916929217555375e-08 ] [ 1.1733337102666482e-09 3.4122808676425788e-09 -2.9584420177415673e-08 ] [ 1.5846049380060346e-08 -1.3801186375338581e-09 2.401723512882195e-08 ] [ 2.742431805481084e-09 -4.420853782445857e-09 8.776404767901834e-09 ] [ 3.991078231693853e-09 5.8806030019544655e-09 6.662975973257385e-09 ] [ 2.5229649932633444e-08 -1.926248260888526e-09 -3.7981937087943955e-08 ] [ 6.3959029016470526e-09 1.2843541368547273e-09 1.3888508686897841e-08 ] [ 6.899491691233417e-10 -2.8551792182629516e-09 2.7015206416978187e-08 ] [ 9.418196192413394e-09 -4.6799960797178895e-09 -1.3523335141076006e-08 ] [ 5.748236295418615e-09 2.0985298336895565e-09 -2.5702482057812234e-08 ] [ 2.5449858216175633e-08 1.2215584098399648e-08 2.5473227083906166e-08 ] [ 1.6249145485502982e-08 2.305190063549342e-08 1.392574471383097e-08 ] [ 1.8377458501077292e-08 3.390448647521714e-09 -2.7549529120063923e-08 ] [ 2.4265084163653905e-08 3.407678775479077e-09 -1.480771266970959e-08 ] [ 1.9784573975111715e-08 1.9528394903524262e-08 2.2469561659992688e-08 ] [ 2.9312417688955515e-08 1.2730361528291888e-08 2.3476796757306575e-09 ] [ 8.401684492388646e-09 1.7245900104583223e-08 -2.7951959681332792e-09 ] [ 3.22354782472831e-09 2.8911210549764363e-08 -1.856943627211074e-08 ] [ 1.3224181366287763e-08 3.986905042215273e-09 3.042879930706636e-08 ] [ 2.0170252337713143e-08 -5.950641512639122e-09 5.236070573657459e-09 ] [ 4.9116070543642554e-09 -4.425983471374934e-09 -6.360233803461974e-09 ] [ 8.04598782135692e-09 1.5589210692352682e-10 -3.3692866499303846e-08 ] [ 1.9607874079807102e-08 -1.266733718669322e-09 4.473902635864147e-08 ] [ 1.562206252314453e-08 1.1561479305585144e-08 7.456059815793922e-09 ] [ 2.151719534455742e-09 3.7206670250665823e-09 -4.4612238270927545e-09 ] [ 1.1837703849911221e-08 3.1721474348269756e-09 -4.682445551443014e-08 ] ] } "unrelaxed-potential-energy" { "source-value" -2890.5593 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.631186569651396e-16 } }