{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0.202838 0 0.941931 ] [ 0.266545 0.782425 0.883976 ] [ 0.702838 0 0.558069 ] [ 0.69753 0 0.193402 ] [ 0.19753 0 0.306598 ] [ 0.111491 0 0.402132 ] [ 0.733455 0.217575 0.116024 ] [ 0.114433 0 0.850533 ] [ 0.233455 0.782425 0.383976 ] [ 0.233455 0.217575 0.383976 ] [ 0.766545 0.217575 0.616024 ] [ 0.614433 0 0.649467 ] [ 0.733455 0.782425 0.116024 ] [ 0.611491 0 0.097868 ] [ 0.766545 0.782425 0.616024 ] [ 0.385567 0 0.350533 ] [ 0.297162 0 0.441931 ] [ 0.266545 0.217575 0.883976 ] [ 0.885567 0 0.149467 ] [ 0.30247 0 0.806598 ] [ 0.388509 0 0.902132 ] [ 0.797162 0 0.058069 ] [ 0.80247 0 0.693402 ] [ 0.888509 0 0.597868 ] [ 0.702838 0.5 0.941931 ] [ 0.766545 0.282425 0.883976 ] [ 0.202838 0.5 0.558069 ] [ 0.19753 0.5 0.193402 ] [ 0.69753 0.5 0.306598 ] [ 0.611491 0.5 0.402132 ] [ 0.233455 0.717575 0.116024 ] [ 0.614433 0.5 0.850533 ] [ 0.733455 0.282425 0.383976 ] [ 0.733455 0.717575 0.383976 ] [ 0.266545 0.717575 0.616024 ] [ 0.114433 0.5 0.649467 ] [ 0.233455 0.282425 0.116024 ] [ 0.111491 0.5 0.097868 ] [ 0.266545 0.282425 0.616024 ] [ 0.885567 0.5 0.350533 ] [ 0.797162 0.5 0.441931 ] [ 0.766545 0.717575 0.883976 ] [ 0.385567 0.5 0.149467 ] [ 0.80247 0.5 0.806598 ] [ 0.888509 0.5 0.902132 ] [ 0.297162 0.5 0.058069 ] [ 0.30247 0.5 0.693402 ] [ 0.388509 0.5 0.597868 ] [ 0.244988 0.916308 0.37542 ] [ 0.255012 0.916308 0.87542 ] [ 0.744988 0.083692 0.12458 ] [ 0.755012 0.916308 0.62458 ] [ 0.744988 0.916308 0.12458 ] [ 0.755012 0.083692 0.62458 ] [ 0.255012 0.083692 0.87542 ] [ 0.244988 0.083692 0.37542 ] [ 0.744988 0.416308 0.37542 ] [ 0.755012 0.416308 0.87542 ] [ 0.244988 0.583692 0.12458 ] [ 0.255012 0.416308 0.62458 ] [ 0.244988 0.416308 0.12458 ] [ 0.255012 0.583692 0.62458 ] [ 0.755012 0.583692 0.87542 ] [ 0.744988 0.583692 0.37542 ] [ 0.940238 0.425004 0.317373 ] [ 0.059762 0.425004 0.682627 ] [ 0.725713 0.925393 0.234022 ] [ 0.129243 0.289557 0.612281 ] [ 0.024099 0.924732 0.406337 ] [ 0.274287 0.925393 0.765978 ] [ 0.272744 0.81584 0.617476 ] [ 0.46617 0 0.403903 ] [ 0.870757 0.289557 0.387719 ] [ 0.660167 0.077154 0.522699 ] [ 0.174249 0.704429 0.05624 ] [ 0.438624 0 0.806568 ] [ 0.870757 0.789557 0.112281 ] [ 0.975901 0.075268 0.593663 ] [ 0.8551 0.289676 0.833149 ] [ 0.339833 0.077154 0.477301 ] [ 0.660167 0.922846 0.522699 ] [ 0.975901 0.424732 0.906337 ] [ 0.225713 0.074607 0.265978 ] [ 0.940238 0.574996 0.317373 ] [ 0.772744 0.81584 0.882524 ] [ 0.53383 0 0.596097 ] [ 0.340988 0 0.969023 ] [ 0.174249 0.204429 0.44376 ] [ 0.059762 0.925004 0.817373 ] [ 0.160167 0.922846 0.977301 ] [ 0.129243 0.710443 0.612281 ] [ 0.174249 0.295571 0.05624 ] [ 0.938624 0 0.693432 ] [ 0.227256 0.18416 0.117476 ] [ 0.129243 0.789557 0.887719 ] [ 0.1449 0.710324 0.166851 ] [ 0.8551 0.789676 0.666851 ] [ 0.8551 0.710324 0.833149 ] [ 0.774287 0.925393 0.734022 ] [ 0.825751 0.704429 0.94376 ] [ 0.160167 0.077154 0.977301 ] [ 0.059762 0.074996 0.817373 ] [ 0.659012 0 0.030977 ] [ 0.870757 0.210443 0.112281 ] [ 0.940238 0.074996 0.182627 ] [ 0.825751 0.295571 0.94376 ] [ 0.975901 0.924732 0.593663 ] [ 0.159012 0 0.469023 ] [ 0.840988 0 0.530977 ] [ 0.975901 0.575268 0.906337 ] [ 0.839833 0.922846 0.022699 ] [ 0.561376 0 0.193432 ] [ 0.225713 0.925393 0.265978 ] [ 0.96617 0 0.096097 ] [ 0.839833 0.077154 0.022699 ] [ 0.272744 0.18416 0.617476 ] [ 0.870757 0.710443 0.387719 ] [ 0.227256 0.81584 0.117476 ] [ 0.1449 0.289676 0.166851 ] [ 0.940238 0.925004 0.182627 ] [ 0.129243 0.210443 0.887719 ] [ 0.772744 0.18416 0.882524 ] [ 0.059762 0.574996 0.682627 ] [ 0.727256 0.81584 0.382524 ] [ 0.1449 0.789676 0.333149 ] [ 0.8551 0.210324 0.666851 ] [ 0.03383 0 0.903903 ] [ 0.774287 0.074607 0.734022 ] [ 0.727256 0.18416 0.382524 ] [ 0.174249 0.795571 0.44376 ] [ 0.1449 0.210324 0.333149 ] [ 0.024099 0.075268 0.406337 ] [ 0.825751 0.204429 0.55624 ] [ 0.274287 0.074607 0.765978 ] [ 0.725713 0.074607 0.234022 ] [ 0.339833 0.922846 0.477301 ] [ 0.024099 0.575268 0.093663 ] [ 0.825751 0.795571 0.55624 ] [ 0.061376 0 0.306568 ] [ 0.024099 0.424732 0.093663 ] [ 0.440238 0.925004 0.317373 ] [ 0.559762 0.925004 0.682627 ] [ 0.225713 0.425393 0.234022 ] [ 0.629243 0.789557 0.612281 ] [ 0.524099 0.424732 0.406337 ] [ 0.774287 0.425393 0.765978 ] [ 0.772744 0.31584 0.617476 ] [ 0.96617 0.5 0.403903 ] [ 0.370757 0.789557 0.387719 ] [ 0.160167 0.577154 0.522699 ] [ 0.674249 0.204429 0.05624 ] [ 0.938624 0.5 0.806568 ] [ 0.370757 0.289557 0.112281 ] [ 0.475901 0.575268 0.593663 ] [ 0.3551 0.789676 0.833149 ] [ 0.839833 0.577154 0.477301 ] [ 0.160167 0.422846 0.522699 ] [ 0.475901 0.924732 0.906337 ] [ 0.725713 0.574607 0.265978 ] [ 0.440238 0.074996 0.317373 ] [ 0.272744 0.31584 0.882524 ] [ 0.03383 0.5 0.596097 ] [ 0.840988 0.5 0.969023 ] [ 0.674249 0.704429 0.44376 ] [ 0.559762 0.425004 0.817373 ] [ 0.660167 0.422846 0.977301 ] [ 0.629243 0.210443 0.612281 ] [ 0.674249 0.795571 0.05624 ] [ 0.438624 0.5 0.693432 ] [ 0.727256 0.68416 0.117476 ] [ 0.629243 0.289557 0.887719 ] [ 0.6449 0.210324 0.166851 ] [ 0.3551 0.289676 0.666851 ] [ 0.3551 0.210324 0.833149 ] [ 0.274287 0.425393 0.734022 ] [ 0.325751 0.204429 0.94376 ] [ 0.660167 0.577154 0.977301 ] [ 0.559762 0.574996 0.817373 ] [ 0.159012 0.5 0.030977 ] [ 0.370757 0.710443 0.112281 ] [ 0.440238 0.574996 0.182627 ] [ 0.325751 0.795571 0.94376 ] [ 0.475901 0.424732 0.593663 ] [ 0.659012 0.5 0.469023 ] [ 0.340988 0.5 0.530977 ] [ 0.475901 0.075268 0.906337 ] [ 0.339833 0.422846 0.022699 ] [ 0.061376 0.5 0.193432 ] [ 0.725713 0.425393 0.265978 ] [ 0.46617 0.5 0.096097 ] [ 0.339833 0.577154 0.022699 ] [ 0.772744 0.68416 0.617476 ] [ 0.370757 0.210443 0.387719 ] [ 0.727256 0.31584 0.117476 ] [ 0.6449 0.789676 0.166851 ] [ 0.440238 0.425004 0.182627 ] [ 0.629243 0.710443 0.887719 ] [ 0.272744 0.68416 0.882524 ] [ 0.559762 0.074996 0.682627 ] [ 0.227256 0.31584 0.382524 ] [ 0.6449 0.289676 0.333149 ] [ 0.3551 0.710324 0.666851 ] [ 0.53383 0.5 0.903903 ] [ 0.274287 0.574607 0.734022 ] [ 0.227256 0.68416 0.382524 ] [ 0.674249 0.295571 0.44376 ] [ 0.6449 0.710324 0.333149 ] [ 0.524099 0.575268 0.406337 ] [ 0.325751 0.704429 0.55624 ] [ 0.774287 0.574607 0.765978 ] [ 0.225713 0.574607 0.234022 ] [ 0.839833 0.422846 0.477301 ] [ 0.524099 0.075268 0.093663 ] [ 0.325751 0.295571 0.55624 ] [ 0.561376 0.5 0.306568 ] [ 0.524099 0.924732 0.093663 ] [ 0.017911 0.620177 0.706096 ] [ 0.244593 0.880892 0.235957 ] [ 0.877573 0 0.490262 ] [ 0.7804 0.879463 0.881023 ] [ 0.040316 0.705692 0.605945 ] [ 0.959684 0.205692 0.105945 ] [ 0.043095 0 0.072769 ] [ 0.543095 0 0.427231 ] [ 0.917562 0.208662 0.698136 ] [ 0.973098 0 0.296815 ] [ 0.038305 0.37831 0.908315 ] [ 0.017911 0.120177 0.793904 ] [ 0.744593 0.880892 0.264043 ] [ 0.961695 0.87831 0.408315 ] [ 0.864392 0.197718 0.51738 ] [ 0.959684 0.794308 0.105945 ] [ 0.2804 0.879463 0.618977 ] [ 0.982089 0.879823 0.206096 ] [ 0.040316 0.205692 0.894055 ] [ 0.082438 0.791338 0.301864 ] [ 0.082438 0.708662 0.198136 ] [ 0.244593 0.119108 0.235957 ] [ 0.040316 0.294308 0.605945 ] [ 0.956905 0 0.927231 ] [ 0.622427 0 0.990262 ] [ 0.864392 0.697718 0.98262 ] [ 0.755407 0.880892 0.764043 ] [ 0.377573 0 0.009738 ] [ 0.131671 0.874895 0.00282 ] [ 0.982089 0.620177 0.293904 ] [ 0.135608 0.697718 0.01738 ] [ 0.038305 0.87831 0.591685 ] [ 0.7196 0.120537 0.381023 ] [ 0.082438 0.208662 0.301864 ] [ 0.744593 0.119108 0.264043 ] [ 0.917562 0.791338 0.698136 ] [ 0.917562 0.708662 0.801864 ] [ 0.017911 0.879823 0.793904 ] [ 0.961695 0.12169 0.408315 ] [ 0.868329 0.125105 0.99718 ] [ 0.135608 0.197718 0.48262 ] [ 0.255407 0.880892 0.735957 ] [ 0.631671 0.125105 0.49718 ] [ 0.7804 0.120537 0.881023 ] [ 0.040316 0.794308 0.894055 ] [ 0.038305 0.12169 0.591685 ] [ 0.526902 0 0.796815 ] [ 0.122427 0 0.509738 ] [ 0.961695 0.37831 0.091685 ] [ 0.868329 0.874895 0.99718 ] [ 0.959684 0.294308 0.394055 ] [ 0.982089 0.120177 0.206096 ] [ 0.135608 0.802282 0.48262 ] [ 0.631671 0.874895 0.49718 ] [ 0.755407 0.119108 0.764043 ] [ 0.864392 0.302282 0.98262 ] [ 0.917562 0.291338 0.801864 ] [ 0.082438 0.291338 0.198136 ] [ 0.255407 0.119108 0.735957 ] [ 0.368329 0.125105 0.50282 ] [ 0.038305 0.62169 0.908315 ] [ 0.2196 0.120537 0.118977 ] [ 0.961695 0.62169 0.091685 ] [ 0.131671 0.125105 0.00282 ] [ 0.2804 0.120537 0.618977 ] [ 0.959684 0.705692 0.394055 ] [ 0.473098 0 0.203185 ] [ 0.864392 0.802282 0.51738 ] [ 0.135608 0.302282 0.01738 ] [ 0.2196 0.879463 0.118977 ] [ 0.982089 0.379823 0.293904 ] [ 0.017911 0.379823 0.706096 ] [ 0.368329 0.874895 0.50282 ] [ 0.7196 0.879463 0.381023 ] [ 0.456905 0 0.572769 ] [ 0.026902 0 0.703185 ] [ 0.517911 0.120177 0.706096 ] [ 0.744593 0.380892 0.235957 ] [ 0.377573 0.5 0.490262 ] [ 0.2804 0.379463 0.881023 ] [ 0.540316 0.205692 0.605945 ] [ 0.459684 0.705692 0.105945 ] [ 0.543095 0.5 0.072769 ] [ 0.043095 0.5 0.427231 ] [ 0.417562 0.708662 0.698136 ] [ 0.473098 0.5 0.296815 ] [ 0.538305 0.87831 0.908315 ] [ 0.517911 0.620177 0.793904 ] [ 0.244593 0.380892 0.264043 ] [ 0.461695 0.37831 0.408315 ] [ 0.364392 0.697718 0.51738 ] [ 0.459684 0.294308 0.105945 ] [ 0.7804 0.379463 0.618977 ] [ 0.482089 0.379823 0.206096 ] [ 0.540316 0.705692 0.894055 ] [ 0.582438 0.291338 0.301864 ] [ 0.582438 0.208662 0.198136 ] [ 0.744593 0.619108 0.235957 ] [ 0.540316 0.794308 0.605945 ] [ 0.456905 0.5 0.927231 ] [ 0.122427 0.5 0.990262 ] [ 0.364392 0.197718 0.98262 ] [ 0.255407 0.380892 0.764043 ] [ 0.877573 0.5 0.009738 ] [ 0.631671 0.374895 0.00282 ] [ 0.482089 0.120177 0.293904 ] [ 0.635608 0.197718 0.01738 ] [ 0.538305 0.37831 0.591685 ] [ 0.2196 0.620537 0.381023 ] [ 0.582438 0.708662 0.301864 ] [ 0.244593 0.619108 0.264043 ] [ 0.417562 0.291338 0.698136 ] [ 0.417562 0.208662 0.801864 ] [ 0.517911 0.379823 0.793904 ] [ 0.461695 0.62169 0.408315 ] [ 0.368329 0.625105 0.99718 ] [ 0.635608 0.697718 0.48262 ] [ 0.755407 0.380892 0.735957 ] [ 0.131671 0.625105 0.49718 ] [ 0.2804 0.620537 0.881023 ] [ 0.540316 0.294308 0.894055 ] [ 0.538305 0.62169 0.591685 ] [ 0.026902 0.5 0.796815 ] [ 0.622427 0.5 0.509738 ] [ 0.461695 0.87831 0.091685 ] [ 0.368329 0.374895 0.99718 ] [ 0.459684 0.794308 0.394055 ] [ 0.482089 0.620177 0.206096 ] [ 0.635608 0.302282 0.48262 ] [ 0.131671 0.374895 0.49718 ] [ 0.255407 0.619108 0.764043 ] [ 0.364392 0.802282 0.98262 ] [ 0.417562 0.791338 0.801864 ] [ 0.582438 0.791338 0.198136 ] [ 0.755407 0.619108 0.735957 ] [ 0.868329 0.625105 0.50282 ] [ 0.538305 0.12169 0.908315 ] [ 0.7196 0.620537 0.118977 ] [ 0.461695 0.12169 0.091685 ] [ 0.631671 0.625105 0.00282 ] [ 0.7804 0.620537 0.618977 ] [ 0.459684 0.205692 0.394055 ] [ 0.973098 0.5 0.203185 ] [ 0.364392 0.302282 0.51738 ] [ 0.635608 0.802282 0.01738 ] [ 0.7196 0.379463 0.118977 ] [ 0.482089 0.879823 0.293904 ] [ 0.517911 0.879823 0.706096 ] [ 0.868329 0.374895 0.50282 ] [ 0.2196 0.379463 0.381023 ] [ 0.956905 0.5 0.572769 ] [ 0.526902 0.5 0.703185 ] ] } "species" { "source-value" [ "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.8467537402 "source-unit" "angstrom" } "b" { "source-value" 18.0510194956 "source-unit" "angstrom" } "c" { "source-value" 26.66706112 "source-unit" "angstrom" } }