{ "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" [ 10.7824 0 0 ] "si-unit" "m" "si-value" [ 1.07824e-09 0.0 0.0 ] } "unrelaxed-periodic-cell-vector-2" { "source-unit" "angstrom" "source-value" [ -5.41408 9.22677 0 ] "si-unit" "m" "si-value" [ -5.414080000000001e-10 9.22677e-10 0.0 ] } "unrelaxed-periodic-cell-vector-3" { "source-unit" "angstrom" "source-value" [ -0.0173756 0.106927 10.4509 ] "si-unit" "m" "si-value" [ -1.73756e-12 1.06927e-11 1.04509e-09 ] } "unrelaxed-configuration-positions" { "source-value" [ [ 0.022405 -0.0239433 0.16433 ] [ 0.260737 0.140579 2.4466 ] [ 0.147565 0.251436 4.82021 ] [ 0.206283 0.259925 7.58885 ] [ -1.36313 2.25168 -0.353447 ] [ -1.23486 2.38439 2.54685 ] [ -1.46418 2.43005 5.21638 ] [ -1.26736 2.27954 7.45399 ] [ -2.66055 4.76033 0.19569 ] [ -2.95693 4.89047 2.78222 ] [ -2.77415 4.63832 5.09309 ] [ -2.63678 4.64143 7.78966 ] [ -3.95749 6.78637 0.00870698 ] [ -4.02481 6.83839 2.37719 ] [ -4.20455 6.79805 5.0455 ] [ -4.01224 6.89579 7.71526 ] [ 2.58289 -0.00350672 0.0590625 ] [ 2.58727 0.047262 2.33313 ] [ 2.56917 -0.145283 5.15607 ] [ 2.95603 0.183487 7.77408 ] [ 1.3007 2.27961 -0.0341976 ] [ 1.37212 2.34476 2.3577 ] [ 1.26947 2.40224 5.45421 ] [ 1.24688 2.57138 7.84226 ] [ -0.0259455 4.56684 -0.0529383 ] [ 0.00852674 4.5283 2.2772 ] [ 0.0329517 4.67703 5.51476 ] [ 0.083585 4.67736 7.70573 ] [ -1.43327 6.78933 0.31623 ] [ -1.27499 6.9924 2.37892 ] [ -1.24578 6.81888 4.93902 ] [ -1.34125 6.82828 7.8195 ] [ 5.33356 -0.00584066 -0.124625 ] [ 5.19031 0.2899 2.78732 ] [ 5.46026 0.422198 5.42526 ] [ 5.34763 0.146838 7.40277 ] [ 4.08231 2.57294 -0.173128 ] [ 3.9608 2.26866 2.20217 ] [ 4.17287 2.11979 4.93866 ] [ 3.85816 2.2977 7.98184 ] [ 2.36966 4.6883 -0.185466 ] [ 2.5877 4.53437 2.3207 ] [ 2.50877 4.59761 5.30107 ] [ 2.63557 4.60316 7.67272 ] [ 1.35054 7.05944 -0.213264 ] [ 1.52604 7.11907 2.5156 ] [ 1.29568 6.68366 5.46853 ] [ 1.25512 6.89463 7.27073 ] [ 7.73075 0.155819 -0.306346 ] [ 7.71489 -0.0373306 2.82209 ] [ 7.90931 0.155788 5.08832 ] [ 8.08011 0.395472 7.93708 ] [ 6.47511 2.45814 -0.137605 ] [ 6.62493 2.43981 2.11224 ] [ 6.87448 2.09649 5.23574 ] [ 6.57009 2.39906 7.79228 ] [ 5.23681 4.60255 -0.0919086 ] [ 5.13016 4.55956 2.14097 ] [ 5.02538 4.812 5.01824 ] [ 5.22903 4.66206 7.77896 ] [ 3.60579 6.85041 -0.100719 ] [ 4.14774 6.71666 2.86044 ] [ 3.8916 6.91923 5.14267 ] [ 3.72623 6.9091 7.66845 ] ] "source-unit" "angstrom" "si-unit" "m" "si-value" [ [ 2.2405000000000004e-12 -2.39433e-12 1.6433e-11 ] [ 2.60737e-11 1.4057900000000002e-11 2.4466e-10 ] [ 1.47565e-11 2.51436e-11 4.820210000000001e-10 ] [ 2.0628300000000002e-11 2.5992500000000004e-11 7.58885e-10 ] [ -1.36313e-10 2.25168e-10 -3.53447e-11 ] [ -1.2348600000000002e-10 2.38439e-10 2.5468500000000004e-10 ] [ -1.46418e-10 2.4300500000000003e-10 5.216380000000001e-10 ] [ -1.26736e-10 2.27954e-10 7.45399e-10 ] [ -2.66055e-10 4.76033e-10 1.9569e-11 ] [ -2.95693e-10 4.89047e-10 2.78222e-10 ] [ -2.77415e-10 4.6383200000000006e-10 5.093090000000001e-10 ] [ -2.63678e-10 4.64143e-10 7.78966e-10 ] [ -3.95749e-10 6.78637e-10 8.70698e-13 ] [ -4.0248100000000005e-10 6.838390000000001e-10 2.37719e-10 ] [ -4.20455e-10 6.79805e-10 5.0455e-10 ] [ -4.01224e-10 6.89579e-10 7.71526e-10 ] [ 2.58289e-10 -3.50672e-13 5.90625e-12 ] [ 2.58727e-10 4.7262e-12 2.33313e-10 ] [ 2.56917e-10 -1.45283e-11 5.15607e-10 ] [ 2.95603e-10 1.8348700000000002e-11 7.77408e-10 ] [ 1.3007e-10 2.27961e-10 -3.4197600000000004e-12 ] [ 1.37212e-10 2.34476e-10 2.3577e-10 ] [ 1.26947e-10 2.40224e-10 5.45421e-10 ] [ 1.24688e-10 2.57138e-10 7.84226e-10 ] [ -2.59455e-12 4.56684e-10 -5.29383e-12 ] [ 8.52674e-13 4.5283e-10 2.2772000000000002e-10 ] [ 3.29517e-12 4.677030000000001e-10 5.51476e-10 ] [ 8.3585e-12 4.67736e-10 7.70573e-10 ] [ -1.43327e-10 6.78933e-10 3.1623e-11 ] [ -1.2749900000000002e-10 6.992400000000001e-10 2.37892e-10 ] [ -1.24578e-10 6.81888e-10 4.93902e-10 ] [ -1.3412500000000002e-10 6.828280000000001e-10 7.8195e-10 ] [ 5.333560000000001e-10 -5.840660000000001e-13 -1.24625e-11 ] [ 5.19031e-10 2.899e-11 2.78732e-10 ] [ 5.46026e-10 4.2219800000000005e-11 5.42526e-10 ] [ 5.347629999999999e-10 1.46838e-11 7.40277e-10 ] [ 4.08231e-10 2.5729400000000003e-10 -1.73128e-11 ] [ 3.9608e-10 2.2686600000000003e-10 2.2021700000000002e-10 ] [ 4.17287e-10 2.1197900000000002e-10 4.938659999999999e-10 ] [ 3.85816e-10 2.2977e-10 7.981840000000001e-10 ] [ 2.3696600000000003e-10 4.6883e-10 -1.85466e-11 ] [ 2.5877e-10 4.53437e-10 2.3207e-10 ] [ 2.5087700000000004e-10 4.597610000000001e-10 5.30107e-10 ] [ 2.63557e-10 4.60316e-10 7.67272e-10 ] [ 1.3505400000000002e-10 7.059440000000001e-10 -2.1326400000000002e-11 ] [ 1.52604e-10 7.119070000000001e-10 2.5156e-10 ] [ 1.29568e-10 6.68366e-10 5.468530000000001e-10 ] [ 1.25512e-10 6.89463e-10 7.270730000000001e-10 ] [ 7.730749999999999e-10 1.55819e-11 -3.06346e-11 ] [ 7.71489e-10 -3.73306e-12 2.8220900000000004e-10 ] [ 7.90931e-10 1.55788e-11 5.088320000000001e-10 ] [ 8.08011e-10 3.95472e-11 7.93708e-10 ] [ 6.47511e-10 2.4581400000000004e-10 -1.37605e-11 ] [ 6.62493e-10 2.4398100000000003e-10 2.11224e-10 ] [ 6.87448e-10 2.0964900000000004e-10 5.23574e-10 ] [ 6.570090000000001e-10 2.39906e-10 7.79228e-10 ] [ 5.23681e-10 4.6025500000000003e-10 -9.19086e-12 ] [ 5.13016e-10 4.5595600000000006e-10 2.14097e-10 ] [ 5.02538e-10 4.812000000000001e-10 5.01824e-10 ] [ 5.22903e-10 4.662060000000001e-10 7.77896e-10 ] [ 3.60579e-10 6.850410000000001e-10 -1.00719e-11 ] [ 4.14774e-10 6.71666e-10 2.86044e-10 ] [ 3.8916000000000003e-10 6.919230000000001e-10 5.14267e-10 ] [ 3.7262300000000003e-10 6.909099999999999e-10 7.668450000000001e-10 ] ] } "unrelaxed-configuration-forces" { "source-value" [ [ 1.6540246000000005 6.9226721000000015 -2.6525544000000005 ] [ -3.633175300000001 1.9429351000000004 1.7591525000000003 ] [ -0.30766040000000006 3.4293137000000007 1.9893099000000005 ] [ 3.997442700000001 1.8170473000000005 -0.9793224000000003 ] [ 7.390905800000001 -4.017522500000001 -4.5449397000000005 ] [ 3.665727700000001 -2.4121258000000005 7.618345800000002 ] [ 0.12035350000000003 3.573911100000001 -9.351801900000002 ] [ 0.4013670000000001 2.4907764000000006 8.982163000000002 ] [ 3.777012500000001 -2.1750134000000005 5.623767300000001 ] [ 1.6294675000000005 -0.7851879000000003 -6.746146300000002 ] [ 3.459085000000001 3.637455500000001 5.957186400000001 ] [ 0.03678490000000001 2.4703580000000005 -6.618050900000002 ] [ -0.18078180000000002 1.1052469000000003 -4.666414200000001 ] [ -6.5260633000000015 5.083386000000001 6.239600500000002 ] [ 4.488086000000001 0.8131163000000002 3.432513000000001 ] [ 5.631301200000001 -10.924034900000002 -3.253651900000001 ] [ -3.623280900000001 -0.18265590000000004 -4.775345800000001 ] [ 6.729853600000002 -3.009987400000001 2.1890299000000004 ] [ -1.5569738000000004 -5.9349395000000005 9.012105800000002 ] [ -4.9206840000000005 -2.6571017000000006 -7.095715400000001 ] [ -4.077030000000001 -1.7805691000000003 -6.668521300000002 ] [ 0.4851010000000001 0.5565981000000001 0.8271872000000002 ] [ -2.0476173000000006 2.1176290000000004 -1.0825450000000003 ] [ 0.5095643000000001 -4.501927500000001 5.9158056000000006 ] [ -9.682961900000002 -2.6155790000000003 -5.059682400000001 ] [ 2.9328058000000006 0.025141000000000007 1.0556554000000002 ] [ -4.0994413000000005 -3.524364900000001 -4.994763100000001 ] [ -4.761445100000001 4.496733300000001 8.396792600000001 ] [ 1.5338832000000004 -3.502786000000001 -5.468387500000001 ] [ 0.4350215000000001 2.6791668000000004 12.740899500000003 ] [ 1.6682398000000005 -5.368845800000001 -6.044651500000001 ] [ -1.3098676000000002 -5.0734710000000005 -1.0198149000000003 ] [ -1.4449662000000003 -2.1856908000000006 0.3255101000000001 ] [ 1.0082125000000002 0.057548700000000015 2.9153781000000003 ] [ -0.8694234000000002 -4.676849400000001 -10.872753400000002 ] [ 1.2016812000000001 1.8115961000000005 7.768548000000002 ] [ -2.9359395000000004 0.8513647000000002 -0.19010550000000007 ] [ -3.0760775000000007 0.8303240000000002 3.537342300000001 ] [ -4.244060500000001 1.8038031000000005 -3.904506200000001 ] [ -1.8374850000000005 5.932651600000001 -0.29511050000000005 ] [ 0.8917020000000002 -3.6297279000000007 -3.410932900000001 ] [ -0.26788490000000004 0.5727853000000002 -1.2862135000000001 ] [ 3.637329700000001 -3.338264400000001 -1.8738627000000005 ] [ 9.161124900000003 -2.4763856000000004 7.135454000000002 ] [ -3.637483200000001 3.449696800000001 4.327590400000001 ] [ 5.391556600000001 -2.9309226000000006 -3.967866800000001 ] [ 1.4375078000000001 1.1537185000000003 -18.800766200000005 ] [ -6.195278900000002 3.4483102000000008 18.519362500000003 ] [ 1.4488780000000003 7.409269300000002 1.3713211000000003 ] [ -3.5888951000000007 1.4961287000000003 -0.5817192000000001 ] [ 3.5900030000000007 -1.6178760000000005 -0.17196520000000004 ] [ -0.30860080000000006 1.3965462000000002 -1.3026259000000002 ] [ 2.8892444000000004 -6.024034700000001 -4.473014500000001 ] [ -4.721400900000001 0.8135324000000003 3.0531857000000007 ] [ 1.9588074000000004 7.869966800000002 5.728137000000001 ] [ -5.552729800000001 5.036712100000001 -3.382995800000001 ] [ 3.2775860000000008 6.691508500000002 -8.226389200000002 ] [ -0.6899725000000001 -5.040612100000001 2.7085197000000005 ] [ -2.2483636000000002 0.06877220000000002 1.8924883000000003 ] [ 0.32540500000000006 0.048257000000000015 4.271578400000001 ] [ 3.705394100000001 -1.3887138000000003 -6.7169335000000014 ] [ 0.40065040000000013 -0.046970100000000015 -2.9327124000000007 ] [ -2.4509494000000003 1.8600935000000005 3.908708600000001 ] [ -0.07461670000000001 -3.941912400000001 4.210143500000001 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ 2.650039566181197e-09 1.1091343483463713e-08 -4.2498606800938906e-09 ] [ -5.820988572885942e-09 3.112925218598454e-09 2.8184730311426856e-09 ] [ -4.929263040870936e-10 5.494366280796087e-09 3.1872258395648774e-09 ] [ 6.4046092896938735e-09 2.911230726932789e-09 -1.569047466432802e-09 ] [ 1.184153657685508e-08 -6.4367806760692666e-09 -7.281796190278971e-09 ] [ 5.873143267546564e-09 -3.8646515950285585e-09 1.2205935630492041e-08 ] [ 1.9282756552011905e-10 5.726036856413239e-09 -1.498323848997681e-08 ] [ 6.430608290586781e-10 3.990663748598639e-09 1.4391011681379344e-08 ] [ 6.051441173825927e-09 -3.4847556481168966e-09 9.010268563113269e-09 ] [ 2.610694754362396e-09 -1.2580097066795291e-09 -1.0808517971405557e-08 ] [ 5.5420651620198915e-09 5.827846209314789e-09 9.54446485446258e-09 ] [ 5.893590726402662e-11 3.957949865214973e-09 -1.0603286514602674e-08 ] [ -2.8964437581246124e-10 1.770800757980935e-09 -7.476419795805804e-09 ] [ -1.0455906131264935e-08 8.144482270802725e-09 9.99694212659472e-09 ] [ 7.1907065205825255e-09 1.3027559365845345e-09 5.4994921245012434e-09 ] [ 9.022339201656163e-09 -1.750223346578053e-08 -5.2129250493497055e-09 ] [ -5.805135996398492e-09 -2.9264701504224066e-10 -7.650947460030039e-09 ] [ 1.0782414188160785e-08 -4.822531480914413e-09 3.507212556907357e-09 ] [ -2.4945470421101897e-09 -9.508821391103643e-09 1.4438985335895881e-08 ] [ -7.883804928097656e-09 -4.257146257901678e-09 -1.1368589415393966e-08 ] [ -6.532122202117021e-09 -2.85278620724241e-09 -1.0684149010191308e-08 ] [ 7.772174873300342e-10 8.917684703487955e-10 1.3253000037838851e-09 ] [ -3.2806445934341693e-09 3.3928157032807866e-09 -1.7344283042535305e-09 ] [ 8.164120149805664e-10 -7.212883048462036e-09 9.47816550360635e-09 ] [ -1.551381530409225e-08 -4.190619558181086e-09 -8.106504916741042e-09 ] [ 4.698872924819678e-09 4.028032275539401e-11 1.691346415435924e-09 ] [ -6.568029063314585e-09 -5.646655092469748e-09 -8.002492731185407e-09 ] [ -7.628676083293795e-09 7.204561022589713e-09 1.345314490426411e-08 ] [ 2.4575518223251496e-09 -5.612081883102325e-09 -8.761322678157677e-09 ] [ 6.969812825876312e-10 4.292498445548552e-09 2.041317147504229e-08 ] [ 2.672814827468834e-09 -8.601839292309038e-09 -9.684599393973053e-09 ] [ -2.0986392623536586e-09 -8.128596689476615e-09 -1.6339236037850472e-09 ] [ -2.315091082559771e-09 -3.501862728908768e-09 5.215246763510035e-10 ] [ 1.6153345096067253e-09 9.220318245707583e-11 4.670950671095316e-09 ] [ -1.3929698565328359e-09 -7.49313882941692e-09 -1.742007144472406e-08 ] [ 1.925305540157081e-09 2.902496941665528e-09 1.2446586085707435e-08 ] [ -4.703893665737643e-09 1.3640366293524202e-09 -3.045825900948871e-10 ] [ -4.928419494873136e-09 1.3303257114494163e-09 5.66744717951982e-09 ] [ -6.799734566382358e-09 2.890011179156766e-09 -6.255708600948132e-09 ] [ -2.9439755323254906e-09 9.505155771182716e-09 -4.728191475480571e-10 ] [ 1.4286641088910685e-09 -5.81546522915789e-09 -5.46491699252186e-09 ] [ -4.2919892738142666e-10 9.177032239586805e-10 -2.060741216035359e-09 ] [ 5.8276446554942314e-09 -5.348489219794031e-09 -3.0022590332641527e-09 ] [ 1.4677740255935592e-08 -3.967607145094071e-09 1.1432257671781839e-08 ] [ -5.82789058960755e-09 5.527023607344573e-09 6.933564220402715e-09 ] [ 8.638226005408486e-09 -4.695855705782529e-09 -6.357223473784352e-09 ] [ 2.3031414083527453e-09 1.8484608229135294e-09 -3.012214830693698e-08 ] [ -9.925931094693225e-09 5.524802029223868e-09 2.967128987407583e-08 ] [ 2.3213584771166525e-09 1.1870958147473539e-08 2.197098624131178e-09 ] [ -5.750043871097094e-09 2.3970624445967962e-09 -9.32016909789173e-10 ] [ 5.751818922589903e-09 -2.592123123909385e-09 -2.755186253011369e-10 ] [ -4.944329909937073e-10 2.237513689941491e-09 -2.087036779823221e-09 ] [ 4.62907986759535e-09 -9.651567638745202e-09 -7.166559315443194e-09 ] [ -7.564518201726571e-09 1.303422602281942e-09 4.891742787802935e-09 ] [ 3.138355446786292e-09 1.2609076917315754e-08 9.17748725775086e-09 ] [ -8.896453940475494e-09 8.069702438805072e-09 -5.420156823680139e-09 ] [ 5.251271705125525e-09 1.0720978564912392e-08 -1.3180128558429955e-08 ] [ -1.105457817602565e-09 -8.075950927677672e-09 4.3395269760686905e-09 ] [ -3.6022756246561228e-09 1.1018521190877484e-10 3.0321005343783828e-09 ] [ 5.213562875867701e-10 7.731623782693802e-11 6.8438231027791075e-09 ] [ 5.93669584678146e-09 -2.2249648016733496e-09 -1.076171390583184e-08 ] [ 6.419127092827538e-10 -7.525439671664342e-11 -4.698723281522063e-09 ] [ -3.92685385979632e-09 2.9801983427552796e-09 6.262441588034854e-09 ] [ -1.1954913324618782e-10 -6.315639940554863e-09 6.7453935414869805e-09 ] ] } "unrelaxed-potential-energy" { "source-value" -164.2993 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.632364994425562e-17 } }