{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.999465 0.5 0.997805 ] [ 0.54685 0.245269 0.899502 ] [ 0.04685 0.254731 0.899502 ] [ 0.097486 0 0.797655 ] [ 0.028456 0 0.572464 ] [ 0.146714 0.247641 0.699414 ] [ 0.266154 0.5 0.824031 ] [ 0.146714 0.752359 0.699414 ] [ 0.630141 0 0.37388 ] [ 0.249938 0.749652 0.500214 ] [ 0.868917 0.5 0.626825 ] [ 0.249938 0.250348 0.500214 ] [ 0.233769 0 0.175556 ] [ 0.351127 0.24985 0.300746 ] [ 0.351127 0.75015 0.300746 ] [ 0.470753 0.5 0.426989 ] [ 0.953359 0.247937 0.101523 ] [ 0.572051 0 0.227203 ] [ 0.453359 0.252063 0.101523 ] [ 0.169485 0 0.023839 ] [ 0.499465 0 0.997805 ] [ 0.04685 0.745269 0.899502 ] [ 0.54685 0.754731 0.899502 ] [ 0.597486 0.5 0.797655 ] [ 0.528456 0.5 0.572464 ] [ 0.646714 0.747641 0.699414 ] [ 0.766154 0 0.824031 ] [ 0.646714 0.252359 0.699414 ] [ 0.130141 0.5 0.37388 ] [ 0.749938 0.249652 0.500214 ] [ 0.368917 0 0.626825 ] [ 0.749938 0.750348 0.500214 ] [ 0.733769 0.5 0.175556 ] [ 0.851127 0.74985 0.300746 ] [ 0.851127 0.25015 0.300746 ] [ 0.970753 0 0.426989 ] [ 0.453359 0.747937 0.101523 ] [ 0.072051 0.5 0.227203 ] [ 0.953359 0.752063 0.101523 ] [ 0.669485 0.5 0.023839 ] [ 0.326804 0.5 0.976827 ] [ 0.92373 0.5 0.772613 ] [ 0.300614 0 0.899673 ] [ 0.198915 0.5 0.600343 ] [ 0.398729 0.5 0.699291 ] [ 0.300106 0 0.400255 ] [ 0.499842 0 0.499983 ] [ 0.203937 0.5 0.101022 ] [ 0.402106 0.5 0.200365 ] [ 0.100715 0 0.300507 ] [ 0.826804 0 0.976827 ] [ 0.42373 0 0.772613 ] [ 0.800614 0.5 0.899673 ] [ 0.698915 0 0.600343 ] [ 0.898729 0 0.699291 ] [ 0.800106 0.5 0.400255 ] [ 0.999842 0.5 0.499983 ] [ 0.703937 0 0.101022 ] [ 0.902106 0 0.200365 ] [ 0.600715 0.5 0.300507 ] [ 0.916479 0.268385 0.949651 ] [ 0.416479 0.231615 0.949651 ] [ 0.961568 0.5 0.856188 ] [ 0.132506 0.5 0.946746 ] [ 0.515628 0.271259 0.748634 ] [ 0.454751 0.5 0.850748 ] [ 0.186122 0.759205 0.849271 ] [ 0.138993 0 0.94596 ] [ 0.015628 0.228741 0.748634 ] [ 0.055398 0 0.649723 ] [ 0.226543 0 0.746144 ] [ 0.186122 0.240795 0.849271 ] [ 0.109157 0.248964 0.546387 ] [ 0.050592 0.5 0.654571 ] [ 0.23862 0.5 0.746478 ] [ 0.288709 0.247069 0.653422 ] [ 0.658854 0 0.452167 ] [ 0.109157 0.751036 0.546387 ] [ 0.345376 0.5 0.545702 ] [ 0.788709 0.252931 0.653422 ] [ 0.153325 0 0.453674 ] [ 0.709866 0.247837 0.34692 ] [ 0.840646 0.5 0.547693 ] [ 0.390333 0.748297 0.453084 ] [ 0.260849 0 0.253687 ] [ 0.209866 0.252163 0.34692 ] [ 0.390333 0.251703 0.453084 ] [ 0.447552 0 0.346489 ] [ 0.311834 0.245188 0.147718 ] [ 0.254589 0.5 0.253781 ] [ 0.491453 0.248147 0.25334 ] [ 0.441452 0.5 0.347859 ] [ 0.369542 0.5 0.061012 ] [ 0.311834 0.754812 0.147718 ] [ 0.054322 0 0.14756 ] [ 0.491453 0.751853 0.25334 ] [ 0.359316 0 0.050393 ] [ 0.090285 0.260432 0.04955 ] [ 0.542995 0 0.147583 ] [ 0.590285 0.239568 0.04955 ] [ 0.416479 0.768385 0.949651 ] [ 0.916479 0.731615 0.949651 ] [ 0.461568 0 0.856188 ] [ 0.632506 0 0.946746 ] [ 0.015628 0.771259 0.748634 ] [ 0.954751 0 0.850748 ] [ 0.686122 0.259205 0.849271 ] [ 0.638993 0.5 0.94596 ] [ 0.515628 0.728741 0.748634 ] [ 0.555398 0.5 0.649723 ] [ 0.726543 0.5 0.746144 ] [ 0.686122 0.740795 0.849271 ] [ 0.609157 0.748964 0.546387 ] [ 0.550592 0 0.654571 ] [ 0.73862 0 0.746478 ] [ 0.788709 0.747069 0.653422 ] [ 0.158854 0.5 0.452167 ] [ 0.609157 0.251036 0.546387 ] [ 0.845376 0 0.545702 ] [ 0.288709 0.752931 0.653422 ] [ 0.653325 0.5 0.453674 ] [ 0.209866 0.747837 0.34692 ] [ 0.340646 0 0.547693 ] [ 0.890333 0.248297 0.453084 ] [ 0.760849 0.5 0.253687 ] [ 0.709866 0.752163 0.34692 ] [ 0.890333 0.751703 0.453084 ] [ 0.947552 0.5 0.346489 ] [ 0.811834 0.745188 0.147718 ] [ 0.754589 0 0.253781 ] [ 0.991453 0.748147 0.25334 ] [ 0.941452 0 0.347859 ] [ 0.869542 0 0.061012 ] [ 0.811834 0.254812 0.147718 ] [ 0.554322 0.5 0.14756 ] [ 0.991453 0.251853 0.25334 ] [ 0.859316 0.5 0.050393 ] [ 0.590285 0.760432 0.04955 ] [ 0.042995 0.5 0.147583 ] [ 0.090285 0.739568 0.04955 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "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" 9.97473985 "source-unit" "angstrom" } "b" { "source-value" 5.76545323 "source-unit" "angstrom" } "c" { "source-value" 23.56903734 "source-unit" "angstrom" } "beta" { "source-value" 98.18580224 "source-unit" "degree" } }