{ "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" [ 10.7042234 0 0 ] "si-unit" "m" "si-value" [ 1.07042234e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ 0 10.7042234 0 ] "si-unit" "m" "si-value" [ 0.0 1.07042234e-09 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ 0 0 10.7042234 ] "si-unit" "m" "si-value" [ 0.0 0.0 1.07042234e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 2.4010384 2.8009794 1.0593894 ] [ 1.5148004 5.0003374 1.0481604 ] [ 4.3778824 3.8594174 0.3278711 ] [ 1.7279894 2.4894494 4.4628424 ] [ 0.1297629 1.6301264 2.9731554 ] [ 3.5636974 2.1610804 2.9739464 ] [ 1.3083454 4.7201294 4.1867494 ] [ 5.1383084 4.7437024 3.9177664 ] [ 5.2483464 0.8931471000000001 5.3642204 ] [ 4.8443924 0.3202786 7.6559124 ] [ 0.8672969 3.8142994 7.3161584 ] [ 2.8975314 2.7494954 6.4804894 ] [ 3.3877964 4.8856814 5.6775394 ] [ 5.2543794 3.2776804 5.7834184 ] [ 4.2548854 5.2436594 8.0248644 ] [ 0.3230521 1.6845124 8.1994764 ] [ 4.2635974 0.2325818 9.9843334 ] [ 3.1233014 2.2667054 9.6237154 ] [ 0.6931568 4.5058604 9.6113704 ] [ 5.1462764 3.2161264 8.9478264 ] [ 0.5883898000000001 7.1378594 0.7067927 ] [ 4.6948864 7.7204584 1.4185134 ] [ 2.4492514 8.6382574 1.1453194 ] [ 5.1758904 9.803473400000001 2.3304484 ] [ 2.9254964 10.6511934 2.4212914 ] [ 0.8270548000000001 7.8606024 3.7818684 ] [ 2.9680814 7.1281044 2.9567874 ] [ 1.0465544 10.1867034 3.8462384 ] [ 4.1676094 8.0393784 4.7857004 ] [ 3.2708344 10.2892634 4.8344344 ] [ 0.6308565 7.2406144 6.0183164 ] [ 2.8136554 7.7856854 6.7398864 ] [ 0.3920157 10.4420734 6.9549844 ] [ 2.7132714 10.0432634 7.149649399999999 ] [ 0.4276244 6.7974854 9.1407944 ] [ 2.7807554 6.9099974 8.9100414 ] [ 4.0120494 8.5713504 10.0403334 ] [ 5.5393334 2.3566544 1.6628424 ] [ 6.2066264 0.3633411 0.6463288 ] [ 8.1193594 0.252634 2.0872004 ] [ 8.359641400000001 5.1773214 2.4593584 ] [ 10.4517034 3.9937184 2.3369434 ] [ 9.5660494 3.5591804 0.03503299999999999 ] [ 7.4907034 0.1522587 5.3288214 ] [ 8.608798400000001 1.7230944 3.8951794 ] [ 7.016109399999999 3.3882234 3.1778134 ] [ 9.1175434 2.3570904 7.0728944 ] [ 6.3152754 5.2685554 6.8362834 ] [ 8.3395284 4.4576014 7.7478004 ] [ 10.3109434 5.1497614 5.6956994 ] [ 7.8664654 1.5095364 8.849506400000001 ] [ 9.795050400000001 1.3392214 10.1295534 ] [ 7.3878144 3.6661644 9.7070424 ] [ 8.971327400000002 7.0529824 1.0876804 ] [ 9.913968400000002 10.1317134 0.7813031 ] [ 6.1825404 6.5896414 4.9032334 ] [ 8.5470164 6.3262834 4.4575954 ] [ 7.2007324 9.3420634 3.5400004 ] [ 9.2406324 8.151507400000002 3.1530214 ] [ 7.0950974 10.2901834 7.6391944 ] [ 9.5990564 8.7306904 6.4404134 ] [ 10.2376134 9.0476474 8.8492394 ] [ 8.0754484 8.1689354 8.1464124 ] [ 8.300732400000001 8.864912400000001 10.3945434 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 2.4010384e-10 2.8009794e-10 1.0593894e-10 ] [ 1.5148004e-10 5.000337400000001e-10 1.0481604000000001e-10 ] [ 4.3778824e-10 3.8594174e-10 3.278711e-11 ] [ 1.7279894e-10 2.4894494e-10 4.4628424000000005e-10 ] [ 1.2976289999999999e-11 1.6301264e-10 2.9731554e-10 ] [ 3.5636974e-10 2.1610804e-10 2.9739464000000004e-10 ] [ 1.3083454e-10 4.720129400000001e-10 4.1867494000000005e-10 ] [ 5.1383084e-10 4.7437024e-10 3.9177664000000004e-10 ] [ 5.2483464e-10 8.931471000000002e-11 5.3642204e-10 ] [ 4.844392400000001e-10 3.2027860000000004e-11 7.655912400000001e-10 ] [ 8.672969000000001e-11 3.8142994e-10 7.3161584e-10 ] [ 2.8975314000000004e-10 2.7494954e-10 6.4804894e-10 ] [ 3.3877964e-10 4.8856814e-10 5.6775394e-10 ] [ 5.2543794e-10 3.2776804e-10 5.7834184e-10 ] [ 4.2548854e-10 5.2436594e-10 8.0248644e-10 ] [ 3.2305210000000003e-11 1.6845124000000002e-10 8.1994764e-10 ] [ 4.2635974000000005e-10 2.3258180000000002e-11 9.9843334e-10 ] [ 3.1233014e-10 2.2667054000000003e-10 9.6237154e-10 ] [ 6.931568e-11 4.505860400000001e-10 9.6113704e-10 ] [ 5.146276399999999e-10 3.2161264e-10 8.947826400000001e-10 ] [ 5.883898e-11 7.1378594e-10 7.067927000000001e-11 ] [ 4.694886399999999e-10 7.7204584e-10 1.4185134e-10 ] [ 2.4492514e-10 8.638257400000001e-10 1.1453194e-10 ] [ 5.1758904e-10 9.803473400000002e-10 2.3304484e-10 ] [ 2.9254964000000004e-10 1.06511934e-09 2.4212914e-10 ] [ 8.270548e-11 7.860602400000001e-10 3.7818684e-10 ] [ 2.9680814e-10 7.1281044e-10 2.9567874000000003e-10 ] [ 1.0465544000000001e-10 1.01867034e-09 3.8462384e-10 ] [ 4.1676094e-10 8.039378400000001e-10 4.7857004e-10 ] [ 3.2708344e-10 1.02892634e-09 4.834434400000001e-10 ] [ 6.308565000000001e-11 7.240614400000001e-10 6.0183164e-10 ] [ 2.8136554e-10 7.7856854e-10 6.7398864e-10 ] [ 3.9201570000000006e-11 1.04420734e-09 6.9549844e-10 ] [ 2.7132714e-10 1.00432634e-09 7.149649399999999e-10 ] [ 4.276244e-11 6.797485400000001e-10 9.140794400000001e-10 ] [ 2.7807554e-10 6.9099974e-10 8.910041400000001e-10 ] [ 4.0120494000000005e-10 8.5713504e-10 1.00403334e-09 ] [ 5.539333400000001e-10 2.3566544000000003e-10 1.6628424e-10 ] [ 6.206626400000001e-10 3.633411e-11 6.463288000000001e-11 ] [ 8.119359400000001e-10 2.5263400000000003e-11 2.0872004e-10 ] [ 8.359641400000001e-10 5.1773214e-10 2.4593584e-10 ] [ 1.04517034e-09 3.9937184e-10 2.3369434e-10 ] [ 9.5660494e-10 3.5591804e-10 3.503299999999999e-12 ] [ 7.4907034e-10 1.522587e-11 5.3288214e-10 ] [ 8.608798400000001e-10 1.7230944e-10 3.8951794e-10 ] [ 7.016109399999999e-10 3.3882234000000006e-10 3.1778134e-10 ] [ 9.117543400000001e-10 2.3570904e-10 7.0728944e-10 ] [ 6.3152754e-10 5.268555400000001e-10 6.8362834e-10 ] [ 8.339528400000001e-10 4.4576013999999997e-10 7.747800400000001e-10 ] [ 1.03109434e-09 5.1497614e-10 5.6956994e-10 ] [ 7.866465400000001e-10 1.5095364000000001e-10 8.849506400000001e-10 ] [ 9.7950504e-10 1.3392214e-10 1.0129553400000001e-09 ] [ 7.3878144e-10 3.6661644000000004e-10 9.7070424e-10 ] [ 8.971327400000002e-10 7.052982400000001e-10 1.0876804000000001e-10 ] [ 9.913968400000003e-10 1.0131713400000001e-09 7.813031e-11 ] [ 6.1825404e-10 6.5896414e-10 4.9032334e-10 ] [ 8.5470164e-10 6.326283400000001e-10 4.4575954e-10 ] [ 7.2007324e-10 9.3420634e-10 3.5400004e-10 ] [ 9.240632400000001e-10 8.151507400000002e-10 3.1530214e-10 ] [ 7.0950974e-10 1.02901834e-09 7.639194400000001e-10 ] [ 9.5990564e-10 8.7306904e-10 6.4404134e-10 ] [ 1.0237613400000002e-09 9.047647400000001e-10 8.849239400000001e-10 ] [ 8.075448400000001e-10 8.168935400000001e-10 8.146412400000001e-10 ] [ 8.300732400000002e-10 8.864912400000002e-10 1.03945434e-09 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ -3.1072832 -1.2519628 0.8011988 ] [ 2.0244228 0.4912913 2.8501496 ] [ 2.1181646 4.815201 1.7205314 ] [ -0.220994 -1.6596272 0.5899385 ] [ -2.1749119 -1.3664136 -1.2879337 ] [ 1.5787123 0.4556518 1.6967375 ] [ 0.2825288 2.9028052 -2.0192661 ] [ -0.3742805 0.4804073 -3.3486959 ] [ 0.0629369 0.8937615 -1.1036926 ] [ -0.1666834 0.7615753 1.4888373 ] [ -0.0881428 0.7422536 0.4013049 ] [ -0.5001132 -3.3680813 3.4682198 ] [ -2.5768405 4.5228031 -0.3678148 ] [ 3.3195972 -3.2033584 0.4042117 ] [ -0.888781 1.0075728 1.0524831 ] [ 3.1146126 -1.3971555 0.3940767 ] [ -0.3883035 -0.9255682 -0.8419342 ] [ -4.263863 -2.8116673 -3.740997 ] [ 0.0146545 -0.9201689 -1.9870614 ] [ 1.9122364 -0.2420535 -2.9088747 ] [ 0.1364834 1.8702542 1.4510335 ] [ 3.9111018 -2.5794015 0.0047222 ] [ -4.2514068 1.7495622 -1.6299479 ] [ 1.428438 -0.518157 1.6492668 ] [ -0.8621816 1.1367585 -2.4040948 ] [ -0.57063 -0.1547712 -0.9549911 ] [ -0.4327348 -4.6885796 1.4285404 ] [ -2.8585334 0.8627082 1.0679553 ] [ 2.0552708 -0.9864403 -0.2145617 ] [ 1.8100338 0.5609753 1.0326743 ] [ 0.2153154 -1.1497552 1.2907714 ] [ 0.1775543 -1.9331145 0.215021 ] [ 1.601918 1.6036122 -1.1879988 ] [ -0.4630689 0.651679 1.4082805 ] [ -0.0521345 0.6123963 -2.4547055 ] [ 1.3034644 0.1656431 -0.1653288 ] [ 0.0990634 -0.4129099 -2.567369 ] [ 2.487299 0.9445333 0.6069837 ] [ 1.4125314 0.3024001 -2.0057082 ] [ 0.9825762 0.4960652 -0.5056311 ] [ -0.0352347 -1.5112718 -0.9645996 ] [ -0.8579497 -0.335642 0.5893729 ] [ -0.5566986 1.1415134 1.935044 ] [ 1.3183217 -0.2793485 0.4889288 ] [ 0.1818253 1.358912 1.3528482 ] [ 0.1406167 -0.500063 0.0633034 ] [ -0.8844124 -0.5603721 -5.0676021 ] [ 2.1875903 1.2127327 1.4189219 ] [ 0.7068443 2.7876595 -1.7003264 ] [ -2.0651836 -0.3618458 1.3414297 ] [ -2.9344648 -2.4313803 0.7049097 ] [ 1.2235138 -1.3265078 1.891076 ] [ -1.2060606 1.3112318 1.8356799 ] [ -0.8659542 -0.1776526 -0.8131034 ] [ 2.5655154 0.7970758 1.2834325 ] [ 1.0137018 2.4426335 -0.2461262 ] [ -0.9182491 -0.0784219 1.463859 ] [ -0.602597 -1.5831349 2.0517412 ] [ -0.0853283 1.282848 -0.2191351 ] [ -0.2263254 0.0411176 0.3011887 ] [ -2.1913183 0.2344774 -3.309395 ] [ 2.9651181 0.3471592 1.9989198 ] [ -3.2198895 -1.8562571 -0.8790762 ] [ -3.4614102 -0.4161878 1.152377 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -4.9784164972446105e-09 -2.0058655282713062e-09 1.283661985973015e-09 ] [ 3.2434828807744744e-09 7.87135434862439e-10 4.566443054902472e-09 ] [ 3.393673801126184e-09 7.714802466652781e-09 2.7565951844322933e-09 ] [ -3.540714201370752e-10 -2.659015899083766e-09 9.451856724098208e-10 ] [ -3.4845929984797078e-09 -2.189235924263163e-09 -2.063497263280441e-09 ] [ 2.529375938029396e-09 7.300346611854375e-10 2.71847315413464e-09 ] [ 4.526610380626791e-10 4.650806626176668e-09 -3.235220936593995e-09 ] [ -5.996634667213344e-10 7.696973445216518e-10 -5.365202281148815e-09 ] [ 1.0083602976562753e-10 1.4319637798711393e-09 -1.7683104802699662e-09 ] [ -2.6705624655545475e-10 1.2201781406387462e-09 2.385380314234996e-09 ] [ -1.4122033345185024e-10 1.1892213646246349e-09 6.429613285924819e-10 ] [ -8.012696767934747e-10 -5.396261115813671e-09 5.556700679355652e-09 ] [ -4.128553604630582e-09 7.246329387301765e-09 -5.893042733442279e-10 ] [ 5.318581024313142e-09 -5.132345936523295e-09 6.476185355938234e-10 ] [ -1.423984139211245e-09 1.6143095839139943e-09 1.6862638166071084e-09 ] [ 4.990159490569102e-09 -2.2384898777221345e-09 6.313804755420154e-10 ] [ -6.221307894748129e-10 -1.4829237309959384e-09 -1.3489272914919513e-09 ] [ -6.83146161289415e-09 -4.5047876135278596e-09 -5.993737931882938e-09 ] [ 2.3479097289513604e-11 -1.474273098767253e-09 -3.1836233191741174e-09 ] [ 3.0637404535227572e-09 -3.878124586828128e-10 -4.660531037176614e-09 ] [ 2.1867051260729472e-10 2.9964775541930075e-09 2.324811949697597e-09 ] [ 6.266275865528797e-09 -4.132656778956451e-09 7.56579843874176e-12 ] [ -6.811504580470142e-09 2.8031076534754137e-09 -2.6114644185020564e-09 ] [ 2.2886099678623106e-09 -8.301790313038656e-10 2.6424167084216295e-09 ] [ -1.3813672024039373e-09 1.8212878921956768e-09 -3.851784482746852e-09 ] [ -9.14250045127104e-10 -2.4797079821316096e-10 -1.5300644134920749e-09 ] [ -6.933175795665638e-10 -7.511932619879815e-09 2.28877403074828e-09 ] [ -4.579875383255935e-09 1.3822109086124507e-09 1.7110530137194503e-09 ] [ 3.292906825172913e-09 -1.5804515864749383e-09 -3.437657394591034e-10 ] [ 2.899993837217783e-09 8.987815105062662e-10 1.6545266203610055e-09 ] [ 3.449732999782003e-10 -1.8421109010832282e-09 2.068043759877285e-09 ] [ 2.8447334838250945e-10 -3.0971908572294816e-09 3.445016191810368e-10 ] [ 2.5665555680386946e-09 2.5692699756696537e-09 -1.903383902898455e-09 ] [ -7.419181653995732e-10 1.0441048580663233e-09 2.2563140926285346e-09 ] [ -8.35286770370976e-11 9.81167034524423e-10 -3.9328717630491745e-09 ] [ 2.0883801877250995e-09 2.653895022168365e-10 -2.6488593810491904e-10 ] [ 1.5871706345695873e-10 -6.61554588276866e-10 -4.113378588766675e-09 ] [ 3.985092306739219e-09 1.5133091708270727e-09 9.72495093346681e-10 ] [ 2.263124785225893e-09 4.844983703475821e-10 -3.2134987861868507e-09 ] [ 1.574260615794505e-09 7.947840658324762e-10 -8.101103271693869e-10 ] [ -5.6452212580901764e-11 -2.4213243456343337e-09 -1.5454589275530318e-09 ] [ -1.3745869511623738e-09 -5.377577653585536e-10 9.442794813130964e-10 ] [ -8.91929481752091e-10 1.828906081809919e-09 3.100282257019315e-09 ] [ 2.1121842064333113e-09 -4.475656357555488e-10 7.833502925957991e-10 ] [ 2.9131624472994627e-10 2.1772170361245696e-09 2.1675017575313624e-09 ] [ 2.2529278923404737e-10 -8.011892475271104e-10 1.0142322749715071e-10 ] [ -1.416984870425618e-09 -8.978150775685998e-10 -8.119193608136984e-09 ] [ 3.5049060345488584e-09 1.9430119792196606e-09 2.2733634949211156e-09 ] [ 1.1324894120057415e-09 4.466322877651018e-09 -2.7242232058090294e-09 ] [ -3.3087888815795792e-09 -5.797408810946726e-10 2.149207303786758e-09 ] [ -4.701530897120549e-09 -3.89550067293369e-09 1.1293898411151417e-09 ] [ 1.960285205586167e-09 -2.125299784468842e-09 3.029837755355981e-09 ] [ -1.9323220965880206e-09 2.1008249344095018e-09 2.941083419052482e-09 ] [ -1.3874115739235675e-09 -2.846308423443341e-10 -1.302735257772991e-09 ] [ 4.11040879418236e-09 1.2770562117654568e-09 2.056285545874896e-09 ] [ 1.6241293244228774e-09 3.913530286882877e-09 -3.9433764340634495e-10 ] [ -1.4711972400906414e-09 -1.2564573473871554e-10 2.345360665947667e-09 ] [ -9.654668251642177e-10 -2.5364617243525458e-09 3.287251782572137e-09 ] [ -1.3671100735260864e-10 2.0553490736400386e-09 -3.510931340166701e-10 ] [ -3.626132645732083e-10 6.587765742340608e-11 4.82557493589145e-10 ] [ -3.5108789489912006e-09 3.756742083859699e-10 -5.302235297992416e-09 ] [ 4.750642897730917e-09 5.562103539356314e-10 3.202622570414212e-09 ] [ -5.1588316784594014e-09 -2.974051727814008e-09 -1.408435335541705e-09 ] [ -5.5457904974386525e-09 -6.668063630221863e-10 1.8463114877476416e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -249.94107 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.004497389317363e-17 } }