{ "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" [ 10.5568 0 0 ] "si-unit" "m" "si-value" [ 1.05568e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.18164 9.41279 0 ] "si-unit" "m" "si-value" [ -5.18164e-10 9.41279e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.19777 -0.416057 10.1428 ] "si-unit" "m" "si-value" [ -1.9777e-11 -4.16057e-11 1.01428e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.170347 0.0395851 -0.319205 ] [ 0.227855 0.133127 2.4408 ] [ -0.444311 -0.236145 5.06773 ] [ -0.0192223 -0.305099 7.8376 ] [ -1.39298 1.939 0.0124242 ] [ -1.34227 2.19592 2.30102 ] [ -1.2658 2.0044 5.70179 ] [ -1.31478 1.98721 7.90881 ] [ -2.61745 4.56317 -0.303211 ] [ -2.67584 4.41075 2.74274 ] [ -2.94095 4.35732 5.52142 ] [ -2.59045 4.328 8.31475 ] [ -3.95908 6.82218 0.672691 ] [ -3.91652 6.71616 3.02153 ] [ -4.18768 6.72907 5.09251 ] [ -4.22384 6.66421 7.98011 ] [ 2.57977 -0.000876811 0.0103562 ] [ 2.19289 -0.301014 2.60846 ] [ 2.60916 -0.207874 5.20426 ] [ 2.84408 0.105556 7.67567 ] [ 1.1004 2.23439 0.284386 ] [ 1.31555 2.18302 2.63662 ] [ 1.26221 2.03515 5.1832 ] [ 1.32006 1.98522 7.88742 ] [ -0.0119844 4.54741 0.627071 ] [ 0.118844 4.59403 2.71885 ] [ -0.272434 4.24709 5.10605 ] [ 0.112545 4.318 7.88314 ] [ -1.6059 6.85287 -0.0668236 ] [ -1.18657 6.85496 2.73779 ] [ -1.48508 6.8235 5.63707 ] [ -1.34908 6.60262 8.08029 ] [ 5.50329 0.232111 -0.171836 ] [ 5.2765 0.0562673 2.51722 ] [ 5.27633 -0.164602 5.19235 ] [ 5.31964 -0.331343 7.50022 ] [ 3.73541 2.14247 -0.167954 ] [ 3.95236 2.19739 2.83858 ] [ 4.0036 2.11433 5.1109 ] [ 4.03554 1.61059 8.09438 ] [ 2.73928 4.64855 -0.295542 ] [ 2.61557 4.46237 2.94374 ] [ 2.75766 4.5643 5.1222 ] [ 2.71127 4.11747 8.3385 ] [ 1.30632 6.85992 0.284588 ] [ 1.2728 6.83667 2.73615 ] [ 1.40177 6.6926 5.45244 ] [ 1.46257 6.68829 7.72435 ] [ 7.94087 0.00288998 0.0313752 ] [ 7.90591 -0.0869976 2.67416 ] [ 7.90543 -0.141742 5.66366 ] [ 7.91265 -0.286775 7.80284 ] [ 6.64658 2.3077 0.341812 ] [ 6.62054 2.32307 2.37553 ] [ 6.55163 2.12148 5.03885 ] [ 6.66232 2.28584 8.21931 ] [ 5.27943 4.44959 0.194916 ] [ 5.19807 4.41159 2.89471 ] [ 5.32788 4.20402 5.49705 ] [ 5.43548 4.11274 8.00614 ] [ 4.29324 6.68044 0.401838 ] [ 3.94211 6.78559 2.87363 ] [ 3.92348 6.68764 5.26752 ] [ 3.92782 6.78657 7.98603 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 1.70347e-11 3.95851e-12 -3.19205e-11 ] [ 2.27855e-11 1.33127e-11 2.4408e-10 ] [ -4.4431100000000004e-11 -2.36145e-11 5.06773e-10 ] [ -1.9222300000000004e-12 -3.05099e-11 7.8376e-10 ] [ -1.39298e-10 1.9390000000000002e-10 1.24242e-12 ] [ -1.34227e-10 2.19592e-10 2.30102e-10 ] [ -1.2658000000000002e-10 2.0044e-10 5.70179e-10 ] [ -1.31478e-10 1.98721e-10 7.90881e-10 ] [ -2.61745e-10 4.5631700000000006e-10 -3.03211e-11 ] [ -2.67584e-10 4.4107500000000005e-10 2.74274e-10 ] [ -2.94095e-10 4.3573199999999997e-10 5.52142e-10 ] [ -2.59045e-10 4.3280000000000005e-10 8.314750000000001e-10 ] [ -3.95908e-10 6.82218e-10 6.72691e-11 ] [ -3.91652e-10 6.716160000000001e-10 3.02153e-10 ] [ -4.1876800000000003e-10 6.729070000000001e-10 5.09251e-10 ] [ -4.2238400000000003e-10 6.66421e-10 7.98011e-10 ] [ 2.57977e-10 -8.76811e-14 1.03562e-12 ] [ 2.19289e-10 -3.01014e-11 2.60846e-10 ] [ 2.6091600000000003e-10 -2.0787400000000002e-11 5.20426e-10 ] [ 2.84408e-10 1.05556e-11 7.67567e-10 ] [ 1.1004e-10 2.23439e-10 2.8438600000000004e-11 ] [ 1.31555e-10 2.18302e-10 2.63662e-10 ] [ 1.2622100000000001e-10 2.03515e-10 5.1832e-10 ] [ 1.32006e-10 1.98522e-10 7.88742e-10 ] [ -1.1984399999999999e-12 4.5474100000000003e-10 6.27071e-11 ] [ 1.18844e-11 4.59403e-10 2.7188500000000004e-10 ] [ -2.7243400000000002e-11 4.24709e-10 5.10605e-10 ] [ 1.1254500000000001e-11 4.318e-10 7.883140000000001e-10 ] [ -1.6059e-10 6.852870000000001e-10 -6.68236e-12 ] [ -1.18657e-10 6.85496e-10 2.73779e-10 ] [ -1.48508e-10 6.8235e-10 5.63707e-10 ] [ -1.34908e-10 6.60262e-10 8.08029e-10 ] [ 5.50329e-10 2.32111e-11 -1.71836e-11 ] [ 5.2765e-10 5.62673e-12 2.51722e-10 ] [ 5.27633e-10 -1.64602e-11 5.19235e-10 ] [ 5.31964e-10 -3.31343e-11 7.50022e-10 ] [ 3.73541e-10 2.1424699999999998e-10 -1.67954e-11 ] [ 3.9523600000000004e-10 2.19739e-10 2.83858e-10 ] [ 4.0035999999999995e-10 2.11433e-10 5.1109e-10 ] [ 4.0355400000000005e-10 1.61059e-10 8.094379999999999e-10 ] [ 2.73928e-10 4.6485500000000005e-10 -2.9554200000000005e-11 ] [ 2.61557e-10 4.4623700000000003e-10 2.94374e-10 ] [ 2.75766e-10 4.5643000000000005e-10 5.1222e-10 ] [ 2.71127e-10 4.11747e-10 8.3385e-10 ] [ 1.30632e-10 6.85992e-10 2.8458800000000003e-11 ] [ 1.2728e-10 6.836670000000001e-10 2.73615e-10 ] [ 1.40177e-10 6.6926e-10 5.45244e-10 ] [ 1.46257e-10 6.68829e-10 7.72435e-10 ] [ 7.940870000000001e-10 2.88998e-13 3.13752e-12 ] [ 7.905910000000001e-10 -8.69976e-12 2.67416e-10 ] [ 7.905430000000001e-10 -1.41742e-11 5.66366e-10 ] [ 7.912650000000001e-10 -2.8677500000000003e-11 7.802840000000001e-10 ] [ 6.64658e-10 2.3077000000000002e-10 3.41812e-11 ] [ 6.62054e-10 2.32307e-10 2.37553e-10 ] [ 6.551630000000001e-10 2.1214800000000002e-10 5.038850000000001e-10 ] [ 6.66232e-10 2.2858399999999998e-10 8.219310000000001e-10 ] [ 5.27943e-10 4.4495899999999997e-10 1.94916e-11 ] [ 5.198070000000001e-10 4.4115900000000005e-10 2.89471e-10 ] [ 5.327880000000001e-10 4.20402e-10 5.49705e-10 ] [ 5.43548e-10 4.11274e-10 8.00614e-10 ] [ 4.29324e-10 6.68044e-10 4.01838e-11 ] [ 3.9421100000000004e-10 6.785590000000001e-10 2.87363e-10 ] [ 3.9234800000000003e-10 6.68764e-10 5.267520000000001e-10 ] [ 3.9278200000000003e-10 6.786570000000001e-10 7.98603e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -0.9278425999999999 -1.2683478999999998 11.507079499999998 ] [ -10.265161499999998 -0.3181648999999999 2.0251896999999994 ] [ 4.783811299999999 -0.8407505999999999 -2.6629904999999994 ] [ -1.7794866999999999 -0.9701752999999999 -11.450266699999998 ] [ 0.9679402999999999 1.2288096999999998 0.6559433999999998 ] [ 0.23353239999999997 -0.31122459999999996 1.7147573999999999 ] [ -1.8943282999999997 0.08130249999999999 -3.7155262999999996 ] [ 0.3901010999999999 2.0558216999999996 0.8388264999999999 ] [ -3.5265355999999994 -3.4478940999999996 55.445009899999995 ] [ 1.9650027999999997 2.2167383999999997 5.017258599999999 ] [ 4.957963199999999 3.2720656999999997 -4.259568499999999 ] [ 7.521643599999999 2.8767367999999998 -55.69883109999999 ] [ 0.8725384999999999 -2.2483648999999994 -4.216588299999999 ] [ 2.2399099999999996 -0.3226782999999999 -5.645597799999999 ] [ 3.4047208999999996 -2.1911526999999995 8.010911099999998 ] [ 1.4435177999999997 -1.4277694999999997 1.1654705999999997 ] [ 0.5235566999999999 -3.5407973999999998 0.6954502999999999 ] [ 8.345259299999999 -2.0010091999999995 0.8287460999999999 ] [ 1.3244677999999999 0.3804488999999999 -0.41278649999999995 ] [ -6.722041299999999 -12.022456399999998 -5.1751740999999996 ] [ 0.9638742999999999 0.9780375999999998 -1.7433530999999998 ] [ 0.9238694999999999 2.0039971999999997 1.8112173999999999 ] [ 0.026559199999999998 -0.28969969999999995 1.5792396999999998 ] [ -0.8352719999999999 0.9722356999999999 -2.0147286999999996 ] [ -3.5624813999999994 0.27810369999999995 -6.659249899999999 ] [ -2.3458735999999996 -0.24929669999999998 5.387387699999999 ] [ -1.1546175999999997 0.46455099999999994 5.075313699999999 ] [ -1.4277399999999998 2.2997249999999996 -4.836387299999999 ] [ -0.24477129999999997 6.119978499999999 14.060202099999998 ] [ -3.2840520999999994 -0.9420878999999999 -2.3427114999999996 ] [ -2.1244906999999995 -1.3387466999999997 -1.8834660999999997 ] [ 2.5521132999999994 -1.3961843999999999 -8.054185599999999 ] [ 0.09592359999999998 -1.8647881999999998 3.9207676999999994 ] [ 0.6737847999999999 -1.3999260999999998 -0.6732378999999998 ] [ 0.29994229999999994 -0.7321325999999999 -2.5192820999999994 ] [ 1.9245066999999998 -3.4170351999999995 1.8235515999999998 ] [ -0.42547929999999995 4.495451799999999 15.025926899999998 ] [ -0.013520899999999999 0.04369069999999999 -1.7222104999999999 ] [ -2.6888025999999994 -0.8917350999999999 1.7323345999999997 ] [ 9.132074099999999 9.204092899999997 -10.361143299999998 ] [ -3.3209590999999996 4.481743999999999 54.482898399999996 ] [ -0.16153729999999997 0.9610510999999999 -2.9869977999999997 ] [ 0.22150169999999997 -1.5153769999999998 3.1388498999999994 ] [ 4.536662999999999 -2.5656498999999995 -54.041374999999995 ] [ -0.024053299999999996 -2.5143608999999993 -3.4443503999999994 ] [ 1.7376138999999997 0.7290235999999999 2.1796673999999996 ] [ -1.5618907999999998 1.1656607999999997 -4.169817899999999 ] [ -4.352263299999999 0.9342476999999999 4.928444999999999 ] [ -0.7750432999999999 -1.8345511999999997 2.0198301999999995 ] [ -0.41896069999999996 -2.4316515999999995 -0.8527292999999999 ] [ -3.6131833999999996 1.1908684999999999 -4.552291799999999 ] [ 0.16965069999999996 -1.4632746999999997 3.3963185999999994 ] [ 0.7619472999999999 -0.26786319999999997 -6.845194099999999 ] [ -0.4929415999999999 -2.1830049999999996 9.535030799999998 ] [ 2.9051728999999997 -2.1193134999999996 -0.6372462999999999 ] [ 0.6646468999999999 -4.401185099999999 -2.0668250999999995 ] [ 0.11087019999999999 0.33513529999999997 3.0866917999999997 ] [ 0.7867468999999999 1.1835131999999997 -1.3758348999999999 ] [ -2.7735697999999998 2.6237506999999995 0.3019183999999999 ] [ -3.4294523999999997 6.618789099999999 -3.2400916999999994 ] [ -2.0913436999999995 0.14419039999999997 -1.1400806999999997 ] [ -1.1981553999999999 2.4174303999999998 -1.5914512999999997 ] [ 0.12296009999999999 1.8863461999999998 3.1856709999999997 ] [ -0.14853549999999996 1.0851120999999997 -1.5843340999999997 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -1.4865677337498082e-09 -2.0321173691629684e-09 1.84363739004804e-08 ] [ -1.6446601899536387e-08 -5.097563685389465e-10 3.2447116167574688e-09 ] [ 7.664510686325163e-09 -1.3470309663414803e-09 -4.266581155663976e-09 ] [ -2.8510520112537676e-09 -1.55439219654394e-09 -1.8345349759808285e-08 ] [ 1.5508113317669499e-09 1.9687701889725493e-09 1.0509371887065153e-09 ] [ 3.7416015456194153e-10 -4.986367820459964e-10 2.7473442392585914e-09 ] [ -3.035048539384942e-09 1.3026096578578498e-10 -5.952929420872474e-09 ] [ 6.250108673176972e-10 3.2937894914101573e-09 1.3439482182800008e-09 ] [ -5.650132937289169e-09 -5.524135363526459e-09 8.883269933367867e-08 ] [ 3.1482815719045746e-09 3.551606468170545e-09 8.03853449565555e-09 ] [ 7.943532791271868e-09 5.242427209452853e-09 -6.824581121622428e-09 ] [ 1.205100162519564e-08 4.609040483127931e-09 -8.923936572953251e-08 ] [ 1.3979607969654088e-09 -3.6022777074857457e-09 -6.755719249457781e-09 ] [ 3.5887314642629396e-09 -5.169876325588421e-10 -9.045244880121804e-09 ] [ 5.45496427127145e-09 -3.510613657466011e-09 1.2834894581471234e-08 ] [ 2.3127704899230846e-09 -2.2875389316378624e-09 1.86728976293396e-09 ] [ 8.388303113141475e-10 -5.672982860007952e-09 1.1142342207682899e-09 ] [ 1.3370579455131193e-08 -3.205970184659032e-09 1.3277976369386272e-09 ] [ 2.122031361645385e-09 6.095463380110025e-10 -6.613568851306409e-10 ] [ -1.0769897503642983e-08 -1.9262098727363754e-08 -8.29154301990198e-09 ] [ 1.544296881573106e-09 1.566988989893438e-09 -2.793159601631465e-09 ] [ 1.4802021257652628e-09 3.210757488441424e-09 2.9018901973742312e-09 ] [ 4.25525296577328e-11 -4.641500902168097e-10 2.5302209468251694e-09 ] [ -1.3382532814344477e-09 1.5576933212806337e-09 -3.227951246989195e-09 ] [ -5.7077244581396065e-09 4.455712499689457e-10 -1.0669294589746836e-08 ] [ -3.758503868237462e-09 -3.9941734767330775e-10 8.631546691239e-09 ] [ -1.849901339925158e-09 7.442927575013339e-10 8.131549020360084e-09 ] [ -2.2874916674271595e-09 3.6845656596256494e-09 -7.748746725034347e-09 ] [ -3.9216685753380414e-10 9.805286553282367e-09 2.2526927273937728e-08 ] [ -5.2616315394586305e-09 -1.5093912205541284e-09 -3.75343762550309e-09 ] [ -3.403809358690303e-09 -2.1449086815846073e-09 -3.017645376351107e-09 ] [ 4.088936296580631e-09 -2.2369340224353092e-09 -1.2904227974219268e-08 ] [ 1.5368655056916238e-10 -2.9877200813989184e-09 6.281762396281921e-09 ] [ 1.079522262904363e-09 -2.242928886746747e-09 -1.0786460325032283e-09 ] [ 4.805605446082181e-10 -1.1730057447096683e-09 -4.036334915074451e-09 ] [ 3.0833996667164473e-09 -5.474693954995516e-09 2.921651764413314e-09 ] [ -6.816929927106761e-10 7.2025078332332396e-09 2.407418898337205e-08 ] [ -2.1662870050650597e-11 7.000021866310378e-11 -2.759285421929457e-09 ] [ -4.307936699158447e-09 -1.4287171409376532e-09 2.775506018389736e-09 ] [ 1.4631195742976577e-08 1.4746582581545295e-08 -1.660038169678565e-08 ] [ -5.3207630724896684e-09 7.180545516369695e-09 8.729122676907598e-08 ] [ -2.5881128757944817e-10 1.5397736164999974e-09 -4.785698080969405e-09 ] [ 3.548848481312777e-10 -2.4279016211010176e-09 5.028991967413235e-09 ] [ 7.26853545493234e-09 -4.110624320804436e-09 -8.658382829423174e-08 ] [ -3.853763523059219e-11 -4.02845028342321e-09 -5.5184577301885525e-09 ] [ 2.7839643894936123e-09 1.1680245775545621e-09 3.492212178171531e-09 ] [ -2.502424944619567e-09 1.8675944969297466e-09 -6.680784807414947e-09 ] [ -6.9730945642757305e-09 1.4968298353082417e-09 7.896239420954128e-09 ] [ -1.241756265598252e-09 -2.9392750665166605e-09 3.236124751087546e-09 ] [ -6.712490441042838e-10 -3.895935375548714e-09 -1.366222959587176e-09 ] [ -5.788958017836675e-09 1.907981684866629e-09 -7.2935755531098e-09 ] [ 2.7181038748174375e-10 -2.3444245334633595e-09 5.441502302539591e-09 ] [ 1.220774160399388e-09 -4.2916416014846875e-10 -1.0967210042214657e-08 ] [ -7.897795134465743e-10 -3.4975596029051695e-09 1.5276803552230325e-08 ] [ 4.654600138110018e-09 -3.3955145698207585e-09 -1.0209811319629542e-09 ] [ 1.0648817330405346e-09 -7.051475929128952e-09 -3.3114188817847126e-09 ] [ 1.7763364384690678e-10 5.369459468885801e-10 4.945425478319401e-09 ] [ 1.2605075000519344e-09 1.896197195070568e-09 -2.2043305290217262e-09 ] [ -4.443748726328053e-09 4.203712064981143e-09 4.837266058546655e-10 ] [ -5.494588502695221e-09 1.0604469241393887e-08 -5.191199213757337e-09 ] [ -3.350702009803105e-09 2.3101848972711354e-10 -1.8266106584143634e-09 ] [ -1.9196565857809234e-09 3.873150501201273e-09 -2.549786087008924e-09 ] [ 1.970037991343034e-10 3.0222598052746903e-09 5.1040076398114134e-09 ] [ -2.3798010741950695e-10 1.7385412518906709e-09 -2.538383075469419e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -192.49176 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.084058001095358e-17 } }