{ "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" [ 10.3266 0 0 ] "si-unit" "m" "si-value" [ 1.03266e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.46418 9.07163 0 ] "si-unit" "m" "si-value" [ -5.46418e-10 9.071630000000001e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.100466 -0.0199298 10.0183 ] "si-unit" "m" "si-value" [ -1.00466e-11 -1.99298e-12 1.00183e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.0779513 0.189385 0.181226 ] [ -0.0571419 0.0184695 2.66513 ] [ -0.0926515 -0.0431122 4.80401 ] [ -0.123731 0.00685428 7.75749 ] [ -1.38977 2.19543 -0.365932 ] [ -1.37349 2.27203 2.59697 ] [ -1.40342 2.26383 5.12911 ] [ -1.50591 2.32681 7.79007 ] [ -2.45126 4.36314 -0.230058 ] [ -2.62147 4.44532 2.61212 ] [ -2.74617 4.54672 5.26836 ] [ -2.79877 4.62104 7.93943 ] [ -4.02377 6.86035 -0.357106 ] [ -4.02656 6.82079 2.7766 ] [ -3.87725 6.73954 4.85516 ] [ -4.01886 6.73891 7.59605 ] [ 2.66218 0.0031473 -0.247979 ] [ 2.55392 0.0719378 2.77134 ] [ 2.67435 0.0955452 4.89714 ] [ 2.40711 -0.0408425 8.0857 ] [ 1.13065 2.19353 0.162515 ] [ 1.27678 2.01757 2.50584 ] [ 1.14715 1.90446 5.42692 ] [ 1.2152 2.24429 7.78517 ] [ -0.114082 4.52362 0.0212361 ] [ -0.0815059 4.57243 2.68469 ] [ -0.109772 4.57176 5.23031 ] [ -0.275637 4.54323 7.42247 ] [ -1.49586 6.89611 -0.00662913 ] [ -1.50729 6.78556 2.77017 ] [ -1.1253 6.61949 4.99733 ] [ -1.67918 6.7994 7.98521 ] [ 5.33202 0.00778809 0.171519 ] [ 4.90447 -0.194881 2.90291 ] [ 5.46164 0.342809 5.27141 ] [ 5.28219 0.192856 7.80647 ] [ 3.8922 1.96262 -0.0655306 ] [ 3.84639 2.27134 2.66975 ] [ 3.92287 2.59357 5.05067 ] [ 3.83261 2.33167 7.91653 ] [ 2.61656 4.6132 -0.28943 ] [ 2.33757 4.80677 2.67606 ] [ 2.48376 4.57722 5.21093 ] [ 2.50842 4.59193 7.85151 ] [ 0.998103 7.06196 0.0810863 ] [ 1.41073 6.86877 2.3328 ] [ 0.844098 6.60999 5.10135 ] [ 1.35312 6.95955 7.62211 ] [ 7.94116 -0.0477541 0.110086 ] [ 8.01219 -0.118982 2.63786 ] [ 7.99147 -0.238257 5.58103 ] [ 7.77754 0.243694 7.42208 ] [ 6.58925 2.36008 0.282285 ] [ 6.54864 2.26214 3.15629 ] [ 6.5125 2.70174 5.05537 ] [ 6.58229 2.41464 7.90951 ] [ 5.19212 4.52418 0.138194 ] [ 5.16726 4.63222 3.11064 ] [ 5.4806 4.46265 5.57399 ] [ 4.92052 4.63093 7.62948 ] [ 3.9239 6.6838 -0.0487774 ] [ 3.78667 6.77732 2.60113 ] [ 3.80215 6.83963 5.60231 ] [ 3.79108 6.88965 8.23077 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 7.79513e-12 1.89385e-11 1.81226e-11 ] [ -5.714190000000001e-12 1.84695e-12 2.66513e-10 ] [ -9.26515e-12 -4.311220000000001e-12 4.80401e-10 ] [ -1.23731e-11 6.85428e-13 7.75749e-10 ] [ -1.38977e-10 2.19543e-10 -3.65932e-11 ] [ -1.3734900000000001e-10 2.27203e-10 2.5969699999999997e-10 ] [ -1.40342e-10 2.26383e-10 5.12911e-10 ] [ -1.50591e-10 2.32681e-10 7.790070000000001e-10 ] [ -2.4512600000000003e-10 4.36314e-10 -2.3005800000000002e-11 ] [ -2.62147e-10 4.44532e-10 2.61212e-10 ] [ -2.7461700000000006e-10 4.5467199999999996e-10 5.268360000000001e-10 ] [ -2.7987700000000005e-10 4.62104e-10 7.93943e-10 ] [ -4.02377e-10 6.860350000000001e-10 -3.5710599999999996e-11 ] [ -4.02656e-10 6.82079e-10 2.7766000000000005e-10 ] [ -3.87725e-10 6.73954e-10 4.85516e-10 ] [ -4.01886e-10 6.73891e-10 7.59605e-10 ] [ 2.66218e-10 3.1473e-13 -2.47979e-11 ] [ 2.5539200000000005e-10 7.19378e-12 2.77134e-10 ] [ 2.67435e-10 9.55452e-12 4.897140000000001e-10 ] [ 2.40711e-10 -4.08425e-12 8.085699999999999e-10 ] [ 1.13065e-10 2.19353e-10 1.62515e-11 ] [ 1.27678e-10 2.01757e-10 2.50584e-10 ] [ 1.1471499999999999e-10 1.9044600000000002e-10 5.42692e-10 ] [ 1.2152e-10 2.2442899999999999e-10 7.78517e-10 ] [ -1.14082e-11 4.5236200000000005e-10 2.12361e-12 ] [ -8.15059e-12 4.57243e-10 2.68469e-10 ] [ -1.09772e-11 4.5717600000000004e-10 5.23031e-10 ] [ -2.7563700000000003e-11 4.5432300000000007e-10 7.42247e-10 ] [ -1.4958600000000001e-10 6.896110000000001e-10 -6.62913e-13 ] [ -1.50729e-10 6.78556e-10 2.7701699999999996e-10 ] [ -1.1253e-10 6.61949e-10 4.99733e-10 ] [ -1.6791799999999998e-10 6.7994e-10 7.985210000000001e-10 ] [ 5.33202e-10 7.78809e-13 1.7151900000000002e-11 ] [ 4.90447e-10 -1.94881e-11 2.90291e-10 ] [ 5.46164e-10 3.42809e-11 5.27141e-10 ] [ 5.282190000000001e-10 1.9285600000000002e-11 7.806470000000001e-10 ] [ 3.8922000000000003e-10 1.9626200000000002e-10 -6.55306e-12 ] [ 3.84639e-10 2.27134e-10 2.66975e-10 ] [ 3.92287e-10 2.5935700000000005e-10 5.050670000000001e-10 ] [ 3.83261e-10 2.33167e-10 7.91653e-10 ] [ 2.61656e-10 4.6132e-10 -2.8943000000000002e-11 ] [ 2.33757e-10 4.80677e-10 2.6760600000000004e-10 ] [ 2.4837600000000004e-10 4.5772199999999996e-10 5.21093e-10 ] [ 2.50842e-10 4.5919299999999997e-10 7.85151e-10 ] [ 9.98103e-11 7.061960000000001e-10 8.10863e-12 ] [ 1.41073e-10 6.86877e-10 2.3328000000000005e-10 ] [ 8.440980000000001e-11 6.60999e-10 5.10135e-10 ] [ 1.3531200000000001e-10 6.95955e-10 7.62211e-10 ] [ 7.94116e-10 -4.77541e-12 1.10086e-11 ] [ 8.01219e-10 -1.18982e-11 2.63786e-10 ] [ 7.99147e-10 -2.38257e-11 5.58103e-10 ] [ 7.777540000000001e-10 2.43694e-11 7.42208e-10 ] [ 6.58925e-10 2.3600800000000003e-10 2.8228500000000002e-11 ] [ 6.54864e-10 2.2621400000000002e-10 3.15629e-10 ] [ 6.5125e-10 2.70174e-10 5.05537e-10 ] [ 6.582290000000001e-10 2.41464e-10 7.909510000000001e-10 ] [ 5.19212e-10 4.5241800000000006e-10 1.3819400000000001e-11 ] [ 5.16726e-10 4.6322200000000005e-10 3.1106400000000004e-10 ] [ 5.4806e-10 4.46265e-10 5.573990000000001e-10 ] [ 4.92052e-10 4.6309300000000003e-10 7.62948e-10 ] [ 3.9239000000000003e-10 6.6838e-10 -4.87774e-12 ] [ 3.78667e-10 6.77732e-10 2.60113e-10 ] [ 3.80215e-10 6.83963e-10 5.60231e-10 ] [ 3.7910800000000003e-10 6.88965e-10 8.23077e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -2.1977497 3.3160189 4.4154578 ] [ 0.8475673 0.1676853 -2.2110384 ] [ -0.2867412 -0.0621301 3.0825984 ] [ -0.5501921 1.7311877 -3.9688208 ] [ 4.1368143 -2.4263867 26.4487203 ] [ 0.0130056 0.278716 2.3647717 ] [ 1.259401 -0.3837135 -2.6125542 ] [ 3.6262868 -3.121465 -23.201319 ] [ 2.8771646 -0.6138451 26.0543458 ] [ -0.2547442 0.4957489 -0.0031073 ] [ 5.1969289 2.9916865 -0.4669243 ] [ -0.0184038 4.7351695 -21.6305105 ] [ -1.2367281 0.7379609 16.9821742 ] [ 0.326552 -0.7394177 -2.1665011 ] [ -0.5540238 1.1716956 2.168873 ] [ 3.108931 -0.6235749 -7.9429936 ] [ 2.8825353 1.2808512 30.538668 ] [ 0.4118995 -0.1721887 -0.6469769 ] [ 0.448475 -0.4495383 1.3447813 ] [ -1.410465 2.6242578 -32.1291486 ] [ -0.242435 3.3193625 1.9129873 ] [ 0.2517984 1.7433465 0.1069325 ] [ 0.0301718 0.8997104 -0.4465728 ] [ 1.4079739 2.2663103 -3.0052042 ] [ 3.8529856 2.0789571 2.7020021 ] [ -0.1405703 -0.6180328 -0.4031391 ] [ 1.3854332 -2.3046716 -1.8202444 ] [ 3.8267605 0.772409 0.6099038 ] [ 4.8097599 0.5481721 8.7603826 ] [ -0.74196 -0.9807741 -1.638482 ] [ -7.3978434 2.358394 0.5821558 ] [ 5.890407 -0.4374698 -9.5623653 ] [ 1.1748925 0.4860558 0.9840696 ] [ 1.169726 0.9446876 -0.2590624 ] [ -1.1680313 -0.0533432 -1.0482508 ] [ 1.583455 -0.6822774 -1.7219906 ] [ 1.9618502 2.3275467 6.1360077 ] [ 0.2315559 0.2832593 -0.6920721 ] [ -0.7998494 -0.6752172 0.0973998 ] [ -0.1357471 2.1444693 -5.2827792 ] [ -3.1825689 -2.8150299 15.5641913 ] [ 1.0041119 -1.5440644 0.6246613 ] [ -1.8940626 0.5917434 -0.5802511 ] [ -2.9220922 -2.8997295 -13.3498702 ] [ -2.0140544 -0.5757634 -0.2629213 ] [ -1.0870771 0.5913792 1.1944241 ] [ 8.4245705 1.7034878 0.5335233 ] [ -2.2823478 -0.8365891 -0.7612157 ] [ -2.4311603 1.5777557 3.6699973 ] [ -1.430655 0.7036455 -0.0754225 ] [ 0.5384674 -2.8467494 -12.4139045 ] [ -3.780047 1.7484127 7.7442202 ] [ -2.8012332 -1.7324327 2.8533812 ] [ -0.1231999 -3.2852377 -9.8498683 ] [ -0.2506639 -4.6634164 5.4267857 ] [ -5.1235863 -6.1489763 -4.143801 ] [ -1.6757674 -2.9732546 5.6112111 ] [ -1.4300639 0.1812131 -2.2097751 ] [ -7.0099511 1.5595842 -5.6686884 ] [ -1.8898682 -4.3974424 -3.036867 ] [ 0.0066852 -2.6013604 28.9166316 ] [ 0.4777466 -0.6907611 0.8321748 ] [ -1.0829402 0.0503671 -4.536016 ] [ -3.6170891 3.943606 -28.5147752 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -3.52118321672051e-09 5.312847999482382e-09 7.074343315573046e-09 ] [ 1.3579525238024683e-09 2.6866146952528023e-10 -3.5424740613567457e-09 ] [ -4.594100506451208e-10 -9.95433944880834e-11 4.938867128485786e-09 ] [ -8.815049268313913e-10 2.7736684820082016e-09 -6.358751950293187e-09 ] [ 6.627907210657067e-09 -3.887500075788368e-09 4.2375521663861475e-08 ] [ 2.0837268431150403e-11 4.46552262721944e-10 3.7887819624844575e-09 ] [ 2.017782855036234e-09 -6.14776803850359e-10 -4.1857732942985624e-09 ] [ 5.809951979142631e-09 -5.00113828684881e-09 -3.717261117978025e-08 ] [ 4.6097258942919565e-09 -9.834882761153934e-10 4.1743664054916036e-08 ] [ -4.0814520488702277e-10 7.942773039112026e-10 -4.9784434548282e-12 ] [ 8.326398052139322e-09 4.793210206553241e-09 -7.480952033068062e-10 ] [ -2.9486138336809204e-11 7.586577930929462e-09 -3.465589850459166e-08 ] [ -1.9814568644312156e-09 1.1823437107856107e-09 2.720844269775764e-08 ] [ 5.23193984185968e-10 -1.1846777617060218e-09 -3.4711174399552976e-09 ] [ -8.876439870398891e-10 1.8772633124806107e-09 3.474917642713482e-09 ] [ 4.9810566049182545e-09 -9.990771343288866e-10 -1.2726078749931543e-08 ] [ 4.61833070434018e-09 2.052149864270861e-09 4.892834030308351e-08 ] [ 6.599357544562829e-10 -2.758767117788358e-10 -1.0365712719177545e-09 ] [ 7.185361659331501e-10 -7.202397603480822e-10 2.154577176700144e-09 ] [ -2.25981406607481e-09 4.204524528752246e-09 -5.1476571157233817e-08 ] [ -3.8842369226379004e-10 5.318205037275825e-09 3.0649435531987482e-09 ] [ 4.0342551295858556e-10 2.793149027265681e-09 1.71324752915205e-10 ] [ 4.8340552965721197e-11 1.4414949802467937e-09 -7.154885055399552e-10 ] [ 2.2558228838618525e-09 3.6310294080535304e-09 -4.814867949638663e-09 ] [ 6.17316349945847e-09 3.330856488708401e-09 4.329084629638932e-09 ] [ -2.2521845009437021e-10 -9.901977112055954e-10 -6.459000462717894e-10 ] [ 2.219708701007849e-09 -3.692490986563394e-09 -2.9163530458493494e-09 ] [ 6.1311462570141565e-09 1.2375356516913061e-09 9.771736173478092e-10 ] [ 7.706084926930177e-09 8.782685300307114e-10 1.4035680306620168e-08 ] [ -1.1887509753626399e-09 -1.5713733462523794e-09 -2.6251375756295878e-09 ] [ -1.1852651837471116e-08 3.7785637605657965e-09 9.327164201075772e-10 ] [ 9.437472460150037e-09 -7.009038916406533e-10 -1.53205982494324e-08 ] [ 1.882385310961845e-09 7.787472455801772e-10 1.5766533193497265e-09 ] [ 1.874107665382284e-09 1.5135563991495384e-09 -4.150637240279616e-10 ] [ -1.871392456640644e-09 -8.54652286227888e-11 -1.679482938331807e-09 ] [ 2.53697460199047e-09 -1.0931289081862717e-09 -2.7589331032876404e-09 ] [ 3.1432305498482267e-09 3.729140937283808e-09 9.830968162984083e-09 ] [ 3.709934524448406e-10 4.5383143182319616e-10 -1.1088217476633114e-09 ] [ -1.2815000193989198e-09 -1.0818172207149048e-09 1.5605168371627318e-10 ] [ -2.174908317532614e-10 3.435818604790336e-09 -8.463945396821212e-09 ] [ -5.099037527675083e-09 -4.510175129791356e-09 2.4936583627966083e-08 ] [ 1.6087646241013447e-09 -2.4738639030712294e-09 1.0008177390240641e-09 ] [ -3.0346228410532886e-09 9.480774488037156e-10 -9.296647542727975e-10 ] [ -4.681707845233654e-09 -4.645878849820503e-09 -2.1388850101372905e-08 ] [ -3.2268708992848895e-09 -9.224746661923957e-10 -4.2124636344090424e-10 ] [ -1.7416895289764812e-09 9.474939360736129e-10 1.913678384106479e-09 ] [ 1.3497650006585696e-08 2.7292883494640652e-09 8.547985649545723e-10 ] [ -3.6567243158213056e-09 -1.3403635082790894e-09 -1.219602007973954e-09 ] [ -3.895148226168431e-09 2.527843316700314e-09 5.879983920903088e-09 ] [ -2.29216201231527e-09 1.127364378719247e-09 -1.20840167177865e-10 ] [ 8.627198864507317e-10 -4.56099537153352e-09 -1.988926772660745e-08 ] [ -6.0563029788217986e-09 2.8012659745288517e-09 1.2407608652990807e-08 ] [ -4.488070379425049e-09 -2.775663191917532e-09 4.57162068653488e-09 ] [ -1.973880010911366e-10 -5.263531080075902e-09 -1.5781228838237305e-08 ] [ -4.0160784356731257e-10 -7.471616790692398e-09 8.694669246265333e-09 ] [ -8.208890252142515e-09 -9.851746150879775e-09 -6.639101138145833e-09 ] [ -2.6848753722989316e-09 -4.763679047053017e-09 8.990151312861438e-09 ] [ -2.2912149657069124e-09 2.903353945947054e-10 -3.540450031615013e-09 ] [ -1.1231179857902597e-08 2.4987293639955828e-09 -9.082240099906845e-09 ] [ -3.0279026713796388e-09 -7.045479462640882e-09 -4.865597347965678e-09 ] [ 1.07108712336168e-11 -4.167838849492893e-09 4.632955148350603e-08 ] [ 7.654344394929444e-10 -1.1067212940961374e-09 1.3332910199636231e-09 ] [ -1.7350614844592866e-09 8.06969907423414e-11 -7.267498846650144e-09 ] [ -5.795215639116089e-09 6.318353386902204e-09 -4.568570654920268e-08 ] ] } "unrelaxed-potential-energy" { "source-value" -227.31288 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.641953849432459e-17 } }