{ "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" [ 10.5412 0 0 ] "si-unit" "m" "si-value" [ 1.05412e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.30912 9.14864 0 ] "si-unit" "m" "si-value" [ -5.30912e-10 9.14864e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0.0543286 0.019795 10.8232 ] "si-unit" "m" "si-value" [ 5.43286e-12 1.9795e-12 1.08232e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ -0.286699 0.153382 0.373585 ] [ -0.187054 0.367397 2.85917 ] [ -0.118437 0.045237 5.29812 ] [ 0.161464 0.204785 7.78512 ] [ -1.31943 2.27186 0.0564818 ] [ -1.27142 2.1522 2.24599 ] [ -1.33754 2.32527 5.2183 ] [ -1.06279 2.24208 8.02228 ] [ -2.54101 4.69741 0.0615276 ] [ -2.56902 4.80047 2.86272 ] [ -2.84351 4.68844 5.4509 ] [ -2.65944 4.56647 7.82922 ] [ -3.75335 6.86254 -0.00837524 ] [ -4.01979 6.84927 2.12554 ] [ -3.98123 6.86615 5.18655 ] [ -4.16031 6.92891 7.39891 ] [ 2.60746 -0.0636241 -0.310305 ] [ 3.04045 -0.0925071 2.38474 ] [ 2.61605 0.0593251 5.65186 ] [ 2.61477 0.0296499 7.78516 ] [ 1.32145 2.17028 0.0126449 ] [ 1.60396 2.15959 2.52799 ] [ 1.30724 2.30873 5.39167 ] [ 1.26384 2.35954 7.59895 ] [ -0.104948 4.5869 -0.469244 ] [ -0.0877149 4.73441 2.39274 ] [ -0.0116221 5.05796 5.31576 ] [ 0.220851 4.43169 7.92722 ] [ -1.1327 6.75825 0.187518 ] [ -1.47179 6.51111 2.84724 ] [ -1.19415 7.05782 5.14551 ] [ -1.35897 6.8173 7.86939 ] [ 5.25996 -0.0649457 -0.0171645 ] [ 5.27266 0.0188076 2.88871 ] [ 5.1805 -0.00119386 4.74664 ] [ 5.18778 0.223665 7.83523 ] [ 3.90424 1.94181 0.0870598 ] [ 4.04699 2.36001 3.0742 ] [ 3.74444 2.62006 4.95649 ] [ 3.71365 2.01938 7.65747 ] [ 2.65571 4.63737 0.230889 ] [ 2.42179 4.76107 2.76443 ] [ 2.79983 4.57751 5.20168 ] [ 2.62512 4.60433 7.8204 ] [ 1.32716 6.84668 -0.358965 ] [ 1.22891 6.94561 2.6199 ] [ 1.3277 6.78423 5.43376 ] [ 1.32466 6.85798 7.90871 ] [ 7.90588 0.00998967 -0.16703 ] [ 8.02626 0.206874 2.33479 ] [ 7.91227 0.169129 5.31396 ] [ 7.85676 0.0210477 7.54887 ] [ 6.94188 2.38798 0.285476 ] [ 6.94129 2.50643 2.80075 ] [ 6.63163 2.33666 5.64131 ] [ 6.30023 2.42301 8.07149 ] [ 5.22299 4.55947 -0.0816771 ] [ 5.20287 4.48787 3.06496 ] [ 5.00356 4.27866 5.27795 ] [ 5.18771 4.64392 7.97119 ] [ 3.89152 6.59134 0.00694915 ] [ 3.93864 6.86941 2.98575 ] [ 3.98098 6.86554 5.00501 ] [ 3.90778 6.99502 7.60915 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ -2.86699e-11 1.53382e-11 3.73585e-11 ] [ -1.87054e-11 3.67397e-11 2.85917e-10 ] [ -1.18437e-11 4.5237e-12 5.29812e-10 ] [ 1.61464e-11 2.04785e-11 7.78512e-10 ] [ -1.31943e-10 2.2718600000000004e-10 5.64818e-12 ] [ -1.27142e-10 2.1522e-10 2.24599e-10 ] [ -1.33754e-10 2.3252700000000002e-10 5.2183e-10 ] [ -1.06279e-10 2.24208e-10 8.02228e-10 ] [ -2.54101e-10 4.69741e-10 6.1527600000000005e-12 ] [ -2.5690200000000003e-10 4.80047e-10 2.86272e-10 ] [ -2.84351e-10 4.68844e-10 5.4509e-10 ] [ -2.65944e-10 4.56647e-10 7.82922e-10 ] [ -3.7533500000000003e-10 6.86254e-10 -8.375240000000001e-13 ] [ -4.0197900000000003e-10 6.84927e-10 2.1255400000000001e-10 ] [ -3.9812300000000004e-10 6.86615e-10 5.186550000000001e-10 ] [ -4.16031e-10 6.928910000000001e-10 7.39891e-10 ] [ 2.60746e-10 -6.3624100000000006e-12 -3.10305e-11 ] [ 3.04045e-10 -9.25071e-12 2.38474e-10 ] [ 2.61605e-10 5.93251e-12 5.651860000000001e-10 ] [ 2.6147700000000004e-10 2.9649900000000003e-12 7.785160000000001e-10 ] [ 1.32145e-10 2.17028e-10 1.2644900000000002e-12 ] [ 1.60396e-10 2.1595900000000001e-10 2.52799e-10 ] [ 1.30724e-10 2.3087300000000003e-10 5.391670000000001e-10 ] [ 1.2638400000000002e-10 2.3595400000000003e-10 7.598950000000001e-10 ] [ -1.0494800000000001e-11 4.5869e-10 -4.69244e-11 ] [ -8.77149e-12 4.73441e-10 2.39274e-10 ] [ -1.16221e-12 5.05796e-10 5.31576e-10 ] [ 2.20851e-11 4.4316899999999997e-10 7.92722e-10 ] [ -1.1327000000000001e-10 6.758250000000001e-10 1.87518e-11 ] [ -1.47179e-10 6.51111e-10 2.84724e-10 ] [ -1.1941500000000002e-10 7.05782e-10 5.14551e-10 ] [ -1.3589700000000002e-10 6.817300000000001e-10 7.869390000000001e-10 ] [ 5.25996e-10 -6.49457e-12 -1.71645e-12 ] [ 5.27266e-10 1.88076e-12 2.88871e-10 ] [ 5.180500000000001e-10 -1.19386e-13 4.74664e-10 ] [ 5.18778e-10 2.2366500000000002e-11 7.83523e-10 ] [ 3.90424e-10 1.94181e-10 8.705980000000001e-12 ] [ 4.04699e-10 2.36001e-10 3.0742e-10 ] [ 3.7444400000000004e-10 2.62006e-10 4.956489999999999e-10 ] [ 3.71365e-10 2.01938e-10 7.65747e-10 ] [ 2.65571e-10 4.63737e-10 2.3088900000000003e-11 ] [ 2.4217900000000003e-10 4.76107e-10 2.76443e-10 ] [ 2.79983e-10 4.5775100000000006e-10 5.20168e-10 ] [ 2.62512e-10 4.60433e-10 7.8204e-10 ] [ 1.32716e-10 6.846680000000001e-10 -3.58965e-11 ] [ 1.22891e-10 6.94561e-10 2.6199e-10 ] [ 1.3277000000000002e-10 6.78423e-10 5.43376e-10 ] [ 1.32466e-10 6.85798e-10 7.908710000000001e-10 ] [ 7.90588e-10 9.989670000000002e-13 -1.6703e-11 ] [ 8.026260000000001e-10 2.06874e-11 2.33479e-10 ] [ 7.91227e-10 1.69129e-11 5.31396e-10 ] [ 7.856760000000001e-10 2.10477e-12 7.54887e-10 ] [ 6.94188e-10 2.3879800000000003e-10 2.8547600000000002e-11 ] [ 6.941290000000001e-10 2.50643e-10 2.80075e-10 ] [ 6.63163e-10 2.3366600000000005e-10 5.64131e-10 ] [ 6.30023e-10 2.4230100000000004e-10 8.071490000000001e-10 ] [ 5.22299e-10 4.5594700000000004e-10 -8.16771e-12 ] [ 5.20287e-10 4.4878700000000003e-10 3.0649600000000004e-10 ] [ 5.003560000000001e-10 4.2786600000000006e-10 5.27795e-10 ] [ 5.187710000000001e-10 4.64392e-10 7.97119e-10 ] [ 3.89152e-10 6.59134e-10 6.949150000000001e-13 ] [ 3.93864e-10 6.86941e-10 2.9857500000000003e-10 ] [ 3.9809800000000003e-10 6.86554e-10 5.005010000000001e-10 ] [ 3.90778e-10 6.99502e-10 7.60915e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 2.7188521 -3.5560543 -1.0110213 ] [ 3.4276787 -3.8488238 1.3949735 ] [ 0.6334773 -0.2319921 -0.2790231 ] [ -0.9164197 -2.0629525 -0.4254859 ] [ 1.741278 1.837831 -4.2593661 ] [ 0.8066073 7.3698607 3.8564034 ] [ 0.6426559 1.6339728 -0.1190383 ] [ -3.5472281 0.6816415 0.6743415 ] [ -1.1995695 -0.4690597 -0.1111308 ] [ -5.7039115 -6.9642199 -0.09143 ] [ 1.2127345 -0.3444759 -0.8247912 ] [ 1.1385649 -0.04712 0.7689296 ] [ -1.4967992 0.2957486 -2.5387237 ] [ -0.9858387 0.3752803 4.0628017 ] [ 0.2636356 0.114731 -1.6249703 ] [ 0.6327356 -0.5870974 1.9428321 ] [ -1.6079113 -1.1463388 -0.1091568 ] [ -2.2120915 -0.8008826 -1.6402352 ] [ -0.0207629 -0.1325747 -4.4768489 ] [ -0.7559939 -2.8851985 4.7373534 ] [ 0.4929379 0.9637065 1.0981715 ] [ -0.1025152 0.021469 -0.0309454 ] [ -0.7551025 0.3155898 -2.6943929 ] [ 1.9024958 0.0780884 0.8893088 ] [ 1.5549059 -1.21614 0.6191666 ] [ 2.0185194 -3.0636071 -0.3747313 ] [ -1.8702797 -5.8665802 -0.5533751 ] [ -2.4258522 2.1365562 0.3061812 ] [ -0.0699717 1.4743706 0.8985794 ] [ 3.2234637 8.5870766 -0.1926431 ] [ -2.3861802 0.781028 0.5390499 ] [ 0.1067419 0.2745425 -0.7406213 ] [ 0.9609309 0.9237376 -0.7724613 ] [ 2.8756608 1.063914 -16.2217519 ] [ 0.6020838 1.0506891 16.5789979 ] [ 2.1844988 -2.8703956 2.1644214 ] [ 1.4425697 3.8110285 1.5911481 ] [ 1.730867 -2.5162126 -13.2575464 ] [ -3.1435476 -8.8099701 11.1108619 ] [ 0.7030325 4.1697705 -0.4162013 ] [ -1.7677779 -2.7993251 1.2004873 ] [ 0.1975865 -0.9577528 -0.9041396 ] [ -6.1407168 4.2620412 1.0799417 ] [ 1.6867824 0.0545959 -0.9723329 ] [ 0.5448734 0.1416617 0.1048227 ] [ 0.3526286 1.3376109 -0.5182932 ] [ 3.0690048 3.6737665 -0.3697301 ] [ -0.7580893 0.8755969 0.6455223 ] [ -1.1765056 -1.3905588 0.13562 ] [ -3.9178648 -3.9921566 0.7262864 ] [ -1.0490978 -0.9682414 -2.0241366 ] [ -0.1651126 0.7931632 2.0811745 ] [ -4.0341208 -0.1124476 -0.2849647 ] [ -2.1414483 -0.542969 0.2745428 ] [ -0.8696606 -0.5747008 -0.7688684 ] [ 0.7874745 -0.2189537 -0.476858 ] [ 0.4367895 -2.4430638 -1.507683 ] [ 1.5523423 2.05023 -3.1980319 ] [ 7.483422 4.8655431 3.7551602 ] [ -0.1406961 -0.2878038 1.0722804 ] [ 1.8050378 4.094943 1.4057499 ] [ 0.39295 0.9656548 -9.0929825 ] [ 0.1875418 0.2939976 7.5749762 ] [ -0.1522955 0.3382312 -0.4061737 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 4.356081270032984e-09 -5.6974270617553095e-09 -1.619834689990823e-09 ] [ 5.491746676754137e-09 -6.166495509938615e-09 2.234993928335549e-09 ] [ 1.0149425198675079e-09 -3.716923188302957e-10 -4.470442874831405e-10 ] [ -1.4682662181805497e-09 -3.3052142653209125e-09 -6.817035614600467e-10 ] [ 2.7898349019133825e-09 2.944529861181485e-09 -6.824256784848076e-09 ] [ 1.2923273582266119e-09 1.1807818512092723e-08 6.178639367853631e-09 ] [ 1.0296482581991827e-09 2.6179130191831144e-09 -1.9072038123977665e-10 ] [ -5.683285930464804e-09 1.0921100750670433e-09 1.0804141857352032e-09 ] [ -1.9219222079247457e-09 -7.515164850994618e-10 -1.7805116961080065e-10 ] [ -9.13867365241226e-09 -1.1157910305890114e-08 -1.46487008439744e-10 ] [ 1.9430148631375776e-09 -5.519112334090388e-10 -1.321461177681577e-09 ] [ 1.82418206404349e-09 -7.5494562372096e-11 1.2319610281610958e-09 ] [ -2.3981366842721437e-09 4.738414925543308e-10 -4.067483758810873e-09 ] [ -1.579487717019865e-09 6.012653229068102e-10 6.509325898686495e-09 ] [ 4.2239079473058056e-10 1.838193258810048e-10 -2.6034894241543624e-09 ] [ 1.0137541854678605e-09 -9.40633728412466e-10 3.1127601687597676e-09 ] [ -2.5761578931801354e-09 -1.8366372248759272e-09 -1.7488847296134145e-10 ] [ -3.5441612843704036e-09 -1.283155377725518e-09 -2.627946490053212e-09 ] [ -3.326583296000832e-11 -2.1240808484957376e-10 -7.172702642434198e-09 ] [ -1.2112357520474132e-09 -4.622597583067229e-09 7.59007686194739e-09 ] [ 7.897735788862483e-10 1.5440280236129952e-09 1.7594647029288674e-09 ] [ -1.6424745671663618e-10 3.43971298719552e-11 -4.9579996401304324e-11 ] [ -1.2098075718076321e-09 5.056305993229478e-10 -4.316893311629512e-09 ] [ 3.048134291930193e-09 1.2511140883567874e-10 1.4248297680317032e-09 ] [ 2.4912338805239827e-09 -1.948471075619712e-09 9.920142509002253e-10 ] [ 3.2340245913112438e-09 -4.908439670936888e-09 -6.00385727941991e-10 ] [ -2.996518409696838e-09 -9.399297640488187e-09 -8.866046477528622e-10 ] [ -3.8866436803562456e-09 3.423140392665289e-09 4.905563603684889e-10 ] [ -1.1210702185763136e-10 2.3622021057148687e-09 1.4396829066124916e-09 ] [ 5.164558178137465e-09 1.3758013369538754e-08 -3.086482709784365e-10 ] [ -3.823082129455869e-09 1.2513448017901824e-09 8.636531472245779e-10 ] [ 1.7101937663977152e-10 4.3986557491598403e-10 -1.1866061317265032e-09 ] [ 1.539581022184303e-09 1.4799907864739021e-09 -1.2376194353327752e-09 ] [ 4.607316503111025e-09 1.7045781373418114e-09 -2.599011164259798e-08 ] [ 9.64644588122423e-10 1.6833895117493933e-09 2.6562482831672297e-08 ] [ 3.499952905525655e-09 -4.598880722767189e-09 3.4677853646392053e-09 ] [ 2.3112514472144696e-09 6.105940763902493e-09 2.5493002860503405e-09 ] [ 2.7731546411142335e-09 -4.031417000682382e-09 -2.1240930891251206e-08 ] [ -5.03651847109195e-09 -1.4115128124167037e-08 1.7801563173117466e-08 ] [ 1.1263822351625759e-09 6.680708809201527e-09 -6.66827992406567e-10 ] [ -2.8322924221469204e-09 -4.485013229238622e-09 1.9233926856273158e-09 ] [ 3.1656847088569923e-10 -1.5344891446657381e-09 -1.4485913290594638e-09 ] [ -9.83851289191379e-09 6.8285427675263766e-09 1.7302573435670074e-09 ] [ 2.702523325656914e-09 8.747227457153472e-11 -1.5578490400146645e-09 ] [ 8.729834227758066e-10 2.2696706380278337e-10 1.6794447926913218e-10 ] [ 5.649732987454349e-10 2.143088911707247e-09 -8.303972477596186e-10 ] [ 4.91708773968298e-09 5.886022796578244e-09 -5.923729222260461e-10 ] [ -1.2145929529386374e-09 1.4028608824249555e-09 1.0342407372650439e-09 ] [ -1.8849697665602765e-09 -2.227920799207703e-09 2.17287193312896e-10 ] [ -6.277111386015268e-09 -6.396139971092417e-09 1.1636390900849972e-09 ] [ -1.6808399680927143e-09 -1.5512937343706613e-09 -3.2430243378256012e-09 ] [ -2.645395475195021e-10 1.2707875355189146e-09 3.3344091277051296e-09 ] [ -6.463374031242993e-09 -1.8016091578507008e-10 -4.565637800932858e-10 ] [ -3.4309784009119046e-09 -8.699322376191553e-10 4.398660555689702e-10 ] [ -1.3933498813509005e-09 -9.207721857150567e-10 -1.2318629749519028e-09 ] [ 1.2616732333761697e-09 -3.50802499177657e-10 -7.640107390414465e-10 ] [ 6.998139251109216e-10 -3.914219703482807e-09 -2.4155744541776065e-09 ] [ 2.4871265405389e-09 3.284830573262784e-09 -5.123811942752604e-09 ] [ 1.1989763771980378e-08 7.795459402314756e-09 6.016429879798653e-09 ] [ -2.2542000205773888e-10 -4.6111251973739903e-10 1.7179825878220722e-09 ] [ 2.891989362820266e-09 6.560821938108614e-09 2.252259624471938e-09 ] [ 6.2957530314336e-10 1.5471495443233e-09 -1.4568563974843536e-08 ] [ 3.0047508738274944e-10 4.710360812913102e-10 1.2136449770756425e-08 ] [ -2.440042895530464e-10 5.41906121065129e-10 -6.50762006123833e-10 ] ] } "unrelaxed-potential-energy" { "source-value" -237.6067 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.806878996854393e-17 } }