{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.25 ] [ 0 0 0 ] [ 0.75 0.25 0.25 ] [ 0 0.5 0 ] [ 0.75 0.75 0.997888 ] [ 0.25 0.75 0.002112 ] [ 0 0 0.252112 ] [ 0.5 0 0.247888 ] [ 0.75 0.25 0.75 ] [ 0 0.5 0.5 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.75 0.25 0.497888 ] [ 0.25 0.25 0.502112 ] [ 0 0.5 0.752112 ] [ 0.5 0.5 0.747888 ] [ 0.25 0.25 0.25 ] [ 0.5 0.5 0 ] [ 0.25 0.75 0.25 ] [ 0.5 0 0 ] [ 0.25 0.25 0.997888 ] [ 0.75 0.25 0.002112 ] [ 0.5 0.5 0.252112 ] [ 0 0.5 0.247888 ] [ 0.25 0.75 0.75 ] [ 0.5 0 0.5 ] [ 0.25 0.25 0.75 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.497888 ] [ 0.75 0.75 0.502112 ] [ 0.5 0 0.752112 ] [ 0 0 0.747888 ] [ 0.709789 0.070547 0.125168 ] [ 0.209789 0.929453 0.374832 ] [ 0.790211 0.070547 0.374832 ] [ 0.290211 0.929453 0.125168 ] [ 0.040211 0.679453 0.124832 ] [ 0.540211 0.820547 0.875168 ] [ 0.959789 0.679453 0.875168 ] [ 0.459789 0.820547 0.124832 ] [ 0.001324 0.136339 0.125642 ] [ 0.501324 0.863661 0.374358 ] [ 0.498676 0.136339 0.374358 ] [ 0.998676 0.863661 0.125642 ] [ 0.748676 0.613661 0.124358 ] [ 0.248676 0.886339 0.875642 ] [ 0.251324 0.613661 0.875642 ] [ 0.751324 0.886339 0.124358 ] [ 0.709789 0.570547 0.625168 ] [ 0.209789 0.429453 0.874832 ] [ 0.790211 0.570547 0.874832 ] [ 0.290211 0.429453 0.625168 ] [ 0.040211 0.179453 0.624832 ] [ 0.540211 0.320547 0.375168 ] [ 0.959789 0.179453 0.375168 ] [ 0.459789 0.320547 0.624832 ] [ 0.001324 0.636339 0.625642 ] [ 0.501324 0.363661 0.874358 ] [ 0.498676 0.636339 0.874358 ] [ 0.998676 0.363661 0.625642 ] [ 0.748676 0.113661 0.624358 ] [ 0.248676 0.386339 0.375642 ] [ 0.251324 0.113661 0.375642 ] [ 0.751324 0.386339 0.624358 ] [ 0.209789 0.570547 0.125168 ] [ 0.709789 0.429453 0.374832 ] [ 0.290211 0.570547 0.374832 ] [ 0.790211 0.429453 0.125168 ] [ 0.540211 0.179453 0.124832 ] [ 0.040211 0.320547 0.875168 ] [ 0.459789 0.179453 0.875168 ] [ 0.959789 0.320547 0.124832 ] [ 0.501324 0.636339 0.125642 ] [ 0.001324 0.363661 0.374358 ] [ 0.998676 0.636339 0.374358 ] [ 0.498676 0.363661 0.125642 ] [ 0.248676 0.113661 0.124358 ] [ 0.748676 0.386339 0.875642 ] [ 0.751324 0.113661 0.875642 ] [ 0.251324 0.386339 0.124358 ] [ 0.209789 0.070547 0.625168 ] [ 0.709789 0.929453 0.874832 ] [ 0.290211 0.070547 0.874832 ] [ 0.790211 0.929453 0.625168 ] [ 0.540211 0.679453 0.624832 ] [ 0.040211 0.820547 0.375168 ] [ 0.459789 0.679453 0.375168 ] [ 0.959789 0.820547 0.624832 ] [ 0.501324 0.136339 0.625642 ] [ 0.001324 0.863661 0.874358 ] [ 0.998676 0.136339 0.874358 ] [ 0.498676 0.863661 0.625642 ] [ 0.248676 0.613661 0.624358 ] [ 0.748676 0.886339 0.375642 ] [ 0.751324 0.613661 0.375642 ] [ 0.251324 0.886339 0.624358 ] [ 0.873444 0.624734 0.287972 ] [ 0.873444 0.875266 0.212028 ] [ 0.626556 0.624734 0.212028 ] [ 0.626556 0.875266 0.287972 ] [ 0.876556 0.125266 0.962028 ] [ 0.876556 0.874734 0.037972 ] [ 0.123444 0.125266 0.037972 ] [ 0.123444 0.874734 0.962028 ] [ 0.12348 0.875216 0.28748 ] [ 0.62348 0.124784 0.21252 ] [ 0.37652 0.875216 0.21252 ] [ 0.87652 0.124784 0.28748 ] [ 0.62652 0.874784 0.96252 ] [ 0.12652 0.625216 0.03748 ] [ 0.37348 0.874784 0.03748 ] [ 0.87348 0.625216 0.96252 ] [ 0.878884 0.531774 0.12359 ] [ 0.378884 0.968226 0.87641 ] [ 0.121116 0.531774 0.87641 ] [ 0.621116 0.968226 0.12359 ] [ 0.871116 0.218226 0.12641 ] [ 0.371116 0.781774 0.37359 ] [ 0.628884 0.218226 0.37359 ] [ 0.128884 0.781774 0.12641 ] [ 0.10804 0.958898 0.126302 ] [ 0.60804 0.041102 0.373698 ] [ 0.39196 0.958898 0.373698 ] [ 0.89196 0.041102 0.126302 ] [ 0.64196 0.791102 0.123698 ] [ 0.14196 0.708898 0.876302 ] [ 0.35804 0.791102 0.876302 ] [ 0.85804 0.708898 0.123698 ] [ 0.873444 0.124734 0.787972 ] [ 0.873444 0.375266 0.712028 ] [ 0.626556 0.124734 0.712028 ] [ 0.626556 0.375266 0.787972 ] [ 0.876556 0.625266 0.462028 ] [ 0.876556 0.374734 0.537972 ] [ 0.123444 0.625266 0.537972 ] [ 0.123444 0.374734 0.462028 ] [ 0.12348 0.375216 0.78748 ] [ 0.62348 0.624784 0.71252 ] [ 0.37652 0.375216 0.71252 ] [ 0.87652 0.624784 0.78748 ] [ 0.62652 0.374784 0.46252 ] [ 0.12652 0.125216 0.53748 ] [ 0.37348 0.374784 0.53748 ] [ 0.87348 0.125216 0.46252 ] [ 0.878884 0.031774 0.62359 ] [ 0.378884 0.468226 0.37641 ] [ 0.121116 0.031774 0.37641 ] [ 0.621116 0.468226 0.62359 ] [ 0.871116 0.718226 0.62641 ] [ 0.371116 0.281774 0.87359 ] [ 0.628884 0.718226 0.87359 ] [ 0.128884 0.281774 0.62641 ] [ 0.10804 0.458898 0.626302 ] [ 0.60804 0.541102 0.873698 ] [ 0.39196 0.458898 0.873698 ] [ 0.89196 0.541102 0.626302 ] [ 0.64196 0.291102 0.623698 ] [ 0.14196 0.208898 0.376302 ] [ 0.35804 0.291102 0.376302 ] [ 0.85804 0.208898 0.623698 ] [ 0.373444 0.124734 0.287972 ] [ 0.373444 0.375266 0.212028 ] [ 0.126556 0.124734 0.212028 ] [ 0.126556 0.375266 0.287972 ] [ 0.376556 0.625266 0.962028 ] [ 0.376556 0.374734 0.037972 ] [ 0.623444 0.625266 0.037972 ] [ 0.623444 0.374734 0.962028 ] [ 0.62348 0.375216 0.28748 ] [ 0.12348 0.624784 0.21252 ] [ 0.87652 0.375216 0.21252 ] [ 0.37652 0.624784 0.28748 ] [ 0.12652 0.374784 0.96252 ] [ 0.62652 0.125216 0.03748 ] [ 0.87348 0.374784 0.03748 ] [ 0.37348 0.125216 0.96252 ] [ 0.378884 0.031774 0.12359 ] [ 0.878884 0.468226 0.87641 ] [ 0.621116 0.031774 0.87641 ] [ 0.121116 0.468226 0.12359 ] [ 0.371116 0.718226 0.12641 ] [ 0.871116 0.281774 0.37359 ] [ 0.128884 0.718226 0.37359 ] [ 0.628884 0.281774 0.12641 ] [ 0.60804 0.458898 0.126302 ] [ 0.10804 0.541102 0.373698 ] [ 0.89196 0.458898 0.373698 ] [ 0.39196 0.541102 0.126302 ] [ 0.14196 0.291102 0.123698 ] [ 0.64196 0.208898 0.876302 ] [ 0.85804 0.291102 0.876302 ] [ 0.35804 0.208898 0.123698 ] [ 0.373444 0.624734 0.787972 ] [ 0.373444 0.875266 0.712028 ] [ 0.126556 0.624734 0.712028 ] [ 0.126556 0.875266 0.787972 ] [ 0.376556 0.125266 0.462028 ] [ 0.376556 0.874734 0.537972 ] [ 0.623444 0.125266 0.537972 ] [ 0.623444 0.874734 0.462028 ] [ 0.62348 0.875216 0.78748 ] [ 0.12348 0.124784 0.71252 ] [ 0.87652 0.875216 0.71252 ] [ 0.37652 0.124784 0.78748 ] [ 0.12652 0.874784 0.46252 ] [ 0.62652 0.625216 0.53748 ] [ 0.87348 0.874784 0.53748 ] [ 0.37348 0.625216 0.46252 ] [ 0.378884 0.531774 0.62359 ] [ 0.878884 0.968226 0.37641 ] [ 0.621116 0.531774 0.37641 ] [ 0.121116 0.968226 0.62359 ] [ 0.371116 0.218226 0.62641 ] [ 0.871116 0.781774 0.87359 ] [ 0.128884 0.218226 0.87359 ] [ 0.628884 0.781774 0.62641 ] [ 0.60804 0.958898 0.626302 ] [ 0.10804 0.041102 0.873698 ] [ 0.89196 0.958898 0.873698 ] [ 0.39196 0.041102 0.626302 ] [ 0.14196 0.791102 0.623698 ] [ 0.64196 0.708898 0.376302 ] [ 0.85804 0.791102 0.376302 ] [ 0.35804 0.708898 0.623698 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.8382442494 "source-unit" "angstrom" } "b" { "source-value" 21.2948244006 "source-unit" "angstrom" } "c" { "source-value" 21.3900673015 "source-unit" "angstrom" } }