{ "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" [ [ -1.9219208999999997 -1.5811936999999998 11.571160099999998 ] [ -10.874151999999999 -0.27351319999999996 -0.7530085999999999 ] [ 4.927650999999999 -1.3123008999999999 -0.9508618999999999 ] [ -0.9768961999999999 -0.6229027999999999 -11.718271699999999 ] [ 0.9020076999999999 0.22393829999999998 0.5302509999999999 ] [ 0.6150354999999998 0.43269599999999997 1.9508506999999997 ] [ -2.0677168999999997 0.6777477999999999 -3.6926283999999994 ] [ 0.33413399999999993 1.4228212999999998 0.9781867999999999 ] [ -3.9456496999999997 -4.237003699999999 56.10058639999999 ] [ 2.0814698999999997 2.4806864999999996 2.4529806999999995 ] [ 4.853996799999999 2.3229765999999996 -1.4340524999999997 ] [ 8.075881499999998 4.5606406999999995 -54.42455389999999 ] [ 0.9588674999999999 -1.4168838999999998 -3.0429950999999997 ] [ 1.1562801999999999 -0.15303719999999998 -5.566273599999999 ] [ 0.7264027999999999 0.32033209999999995 8.047718899999998 ] [ 2.5954361999999995 -0.22899119999999998 0.13649799999999998 ] [ -0.10876469999999999 -1.5650468999999998 1.0337048999999998 ] [ 9.568912199999998 -2.5577299999999994 0.8574583999999998 ] [ 0.7889430999999999 -0.12675039999999999 -0.6996331999999998 ] [ -7.456613899999999 -12.909591499999998 -5.4823192999999995 ] [ 0.32624529999999996 -0.16863409999999998 -1.1989171999999997 ] [ 1.2656127999999998 2.3045679999999997 1.8131146999999999 ] [ -0.48083999999999993 -0.5246996999999999 0.7079589999999999 ] [ 0.09064779999999999 0.9660393999999999 -1.0845791999999999 ] [ -0.9036719999999999 1.1275365999999998 -6.714726399999999 ] [ -1.7859649999999998 -0.8137392999999999 5.886220699999999 ] [ -0.5014465999999999 1.9834345999999998 3.0685772999999994 ] [ -0.39873959999999997 0.5781913999999999 -2.9500397999999994 ] [ 1.7599944999999997 2.7793510999999995 12.530808799999999 ] [ -2.1481859999999995 0.7055811999999999 -0.5114830999999999 ] [ 1.5533191999999998 -1.7731593999999997 -2.7822437999999994 ] [ 2.2308252999999993 0.6549937999999998 -8.457729899999999 ] [ -0.03478869999999999 -2.2973254999999995 2.5150849999999996 ] [ -0.10055169999999998 -2.8738794999999997 0.07993629999999999 ] [ 0.006408799999999999 -1.6519870999999997 -2.4820561999999997 ] [ 1.1644420999999998 -3.0074550999999996 1.3022916999999998 ] [ -2.1440012999999998 2.6655618999999997 16.400311399999996 ] [ -0.17608739999999998 0.018309299999999997 -1.5076361999999999 ] [ -1.6111532999999998 -0.6405131999999999 1.5728443999999997 ] [ 9.349743099999998 10.556417099999999 -10.402998299999998 ] [ -3.2781967999999995 5.280065899999999 53.018380199999996 ] [ 0.0017005999999999998 0.3230066999999999 -3.4169261999999994 ] [ -0.041016699999999996 -1.7637198999999997 3.4778686999999997 ] [ 3.1366742999999997 -2.6220397999999996 -53.58479009999999 ] [ -1.1298776999999998 -0.30211429999999995 -1.7646394999999997 ] [ 1.9350905999999999 2.1962605999999996 1.0183536999999998 ] [ -2.9213721999999995 1.3146514999999999 -3.3250085999999994 ] [ -2.9052398999999998 1.3452831999999997 3.3758030999999997 ] [ -0.6835321999999999 -3.0759326999999996 2.2643640999999994 ] [ 0.15151439999999997 -2.5909795999999994 -0.7124812999999999 ] [ -3.7532573999999994 0.06986079999999999 -4.388432299999999 ] [ 0.03901489999999999 -1.0395265999999999 3.7747644999999994 ] [ 2.1210013999999995 -0.34938009999999997 -6.0257331999999995 ] [ -0.8494753999999999 -1.7784686999999997 9.354511599999999 ] [ 2.3531949999999995 -1.8565665999999998 -1.0658892999999998 ] [ 1.5527362999999998 -4.668445899999999 -1.9003061999999997 ] [ -0.43303969999999997 -0.3289755999999999 2.8795366999999996 ] [ 0.5790924999999999 1.0725234999999997 -0.6765652999999999 ] [ -3.6414297999999996 2.2695197999999994 0.7662444999999999 ] [ -6.367371499999999 5.351006399999999 -6.162339399999999 ] [ -2.3998821999999995 0.19119399999999998 -0.9446462999999999 ] [ -1.1448371999999998 1.8433659999999998 -1.7420517999999998 ] [ -0.020662599999999996 1.4448602999999998 2.2765538999999997 ] [ 0.004059499999999999 1.6290654999999998 -0.17610839999999997 ] ] "source-unit" "eV/angstrom" "si-unit" "kg m / s^2" "si-value" [ [ -3.0792567583762503e-09 -2.5333515999680053e-09 1.85390423404931e-08 ] [ -1.7422312248964366e-08 -4.382164581305687e-10 -1.2064527841210524e-09 ] [ 7.894967292706732e-09 -2.1025378387571706e-09 -1.5234487183408445e-09 ] [ -1.5651602654833905e-09 -9.98000311413175e-10 -1.8774741108603455e-08 ] [ 1.4451756606280816e-09 3.5878871171768216e-10 8.495557623551339e-10 ] [ 9.853955071805067e-10 6.932554208252639e-10 3.1256074079625435e-09 ] [ -3.3128477029069144e-09 1.085871688904905e-09 -5.9162429405248044e-09 ] [ 5.353416874249559e-10 2.279611041217504e-09 1.567228034647231e-09 ] [ -6.321627755289109e-09 -6.788428326311544e-09 8.988304868377816e-08 ] [ 3.334882438154316e-09 3.9744979465792405e-09 3.930108361192963e-09 ] [ 7.77696025447077e-09 3.721818829848764e-09 -2.2976054074292847e-09 ] [ 1.2938988638252867e-08 7.306951965609403e-09 -8.719774857445356e-08 ] [ 1.5362751036019949e-09 -2.270098277670792e-09 -4.875415646596493e-09 ] [ 1.8525651187968467e-09 -2.451926259727848e-10 -8.91815350037106e-09 ] [ 1.163825593032175e-09 5.132286057401514e-10 1.289386717858018e-08 ] [ 4.15834723467775e-09 -3.6688435003162076e-10 2.1869390618773196e-10 ] [ -1.742602609440198e-10 -2.5074815742941343e-09 1.6561778372313064e-09 ] [ 1.5331087539637532e-08 -4.097935242080819e-09 1.3737998131070253e-09 ] [ 1.2640262003755252e-09 -2.030765292301536e-10 -1.1209359654106486e-09 ] [ -1.194681255933961e-08 -2.0683445855785008e-08 -8.783643882587236e-09 ] [ 5.227025966123201e-10 -2.701816147156194e-10 -1.9208771239407042e-09 ] [ 2.0277352558513148e-09 3.6923250010641115e-09 2.9049300071019194e-09 ] [ -7.703906126925599e-10 -8.406615992068096e-10 1.1342753676300057e-09 ] [ 1.4523378708350517e-10 1.5477657542033795e-09 -1.7376874519624126e-09 ] [ -1.4478421632000478e-09 1.806512794499804e-09 -1.0758177741782936e-08 ] [ -2.8614313921418096e-09 -1.303754092627516e-09 9.430765268107122e-09 ] [ -8.034060257187442e-10 3.177812571187136e-09 4.916402849682807e-09 ] [ -6.388512701705063e-10 9.263647510597475e-10 -4.726484836930032e-09 ] [ 2.8198220638685123e-09 4.453011390102196e-09 2.0076569064481578e-08 ] [ -3.441773414685923e-09 1.1304657120296806e-09 -8.194862715058852e-10 ] [ 2.4886917273835724e-09 -2.840914559037459e-09 -4.457646006451368e-09 ] [ 3.574176170196039e-09 1.049415761774869e-09 -1.3550777222463155e-08 ] [ -5.573764226723579e-11 -3.6807212367923663e-09 4.02961041952389e-09 ] [ -1.6110158424897777e-10 -4.604462583831602e-09 1.2807207206841418e-10 ] [ 1.02680296119792e-11 -2.646775131289421e-09 -3.97669244791483e-09 ] [ 1.8656419242658912e-09 -4.8184742890241325e-09 2.0865013323921374e-09 ] [ -3.4350687861256237e-09 4.2707009926606444e-09 2.627619571540382e-08 ] [ -2.8212311782181155e-10 2.933473264489619e-11 -2.4154994922125508e-09 ] [ -2.5813521710519917e-09 -1.0262152828085686e-09 2.5199745465977492e-09 ] [ 1.4979939928722723e-08 1.691324481637804e-08 -1.666744079980172e-08 ] [ -5.25225031461357e-09 8.45959821096018e-09 8.494480992896824e-08 ] [ 2.7246615837803997e-12 5.175137873654477e-10 -5.4745193177424096e-09 ] [ -6.571599834378779e-11 -2.825790812700816e-09 5.5721599672599555e-09 ] [ 5.025506271928305e-09 -4.200970900978032e-09 -8.585229863601452e-08 ] [ -1.8102636502176614e-09 -4.840404722572661e-10 -2.8272641743334427e-09 ] [ 3.10035694399304e-09 3.51879741549482e-09 1.6315825032874455e-09 ] [ -4.680554278057174e-09 2.106303915153051e-09 -5.327251086769052e-09 ] [ -4.654707483944496e-09 2.155381309152748e-09 5.408632847804765e-09 ] [ -1.0951393194266146e-09 -4.928187499696531e-09 3.6279112518884386e-09 ] [ 2.4275283139452953e-10 -4.151206974290666e-09 -1.141520891021944e-09 ] [ -6.013381307667591e-09 1.1192934139254718e-10 -7.031043690950877e-09 ] [ 6.250876115784659e-11 -1.6655052289414642e-09 6.047839480752692e-09 ] [ 3.398218883761287e-09 -5.597686326045833e-10 -9.654288935758048e-09 ] [ -1.3610096370378035e-09 -2.8494209954403552e-09 1.4987579908001952e-08 ] [ 3.770234044245629e-09 -2.974547625984824e-09 -1.7077429308906158e-09 ] [ 2.487757818623614e-09 -7.479674938073099e-09 -3.0446261910853303e-09 ] [ -6.938060889343697e-10 -5.270770194761302e-10 4.613526417485467e-09 ] [ 9.278084724246449e-10 1.7183720911158986e-09 -1.0839771150352001e-09 ] [ -5.834213739911292e-09 3.6361715939603523e-09 1.2276590338310129e-09 ] [ -1.0201653837297529e-08 8.573257422464456e-09 -9.873156197457578e-09 ] [ -3.8450351851925144e-09 3.0632655936099594e-10 -1.513490229254554e-09 ] [ -1.8342314115739844e-09 2.953397933110044e-09 -2.791074689177641e-09 ] [ -3.3105134917688393e-11 2.31492141205423e-09 3.647441464621572e-09 ] [ 6.504036045722998e-12 2.610050679355527e-09 -2.8215676353112555e-10 ] ] } "unrelaxed-potential-energy" { "source-value" -194.47065 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.115763314287921e-17 } }