{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.636514 0.690262 0.41782 ] [ 0.30318 0.023595 0.751154 ] [ 0.969847 0.356929 0.084487 ] [ 0.309738 0.946252 0.41782 ] [ 0.976405 0.279585 0.751154 ] [ 0.643071 0.612918 0.084487 ] [ 0.053748 0.363486 0.41782 ] [ 0.720415 0.69682 0.751154 ] [ 0.387082 0.030153 0.084487 ] [ 0.363486 0.309738 0.58218 ] [ 0.030153 0.643071 0.915513 ] [ 0.69682 0.976405 0.248846 ] [ 0.946252 0.636514 0.58218 ] [ 0.612918 0.969847 0.915513 ] [ 0.279585 0.30318 0.248846 ] [ 0.690262 0.053748 0.58218 ] [ 0.356929 0.387082 0.915513 ] [ 0.023595 0.720415 0.248846 ] [ 0 0 0.717231 ] [ 0.666667 0.333333 0.050564 ] [ 0.333333 0.666667 0.383898 ] [ 0 0 0.282769 ] [ 0.666667 0.333333 0.616102 ] [ 0.333333 0.666667 0.949436 ] [ 0.512718 0.333443 0.394245 ] [ 0.179385 0.666777 0.727578 ] [ 0.846051 0.00011 0.060912 ] [ 0.487282 0.666557 0.605755 ] [ 0.153949 0.99989 0.939088 ] [ 0.820615 0.333223 0.272422 ] [ 0.666557 0.179275 0.394245 ] [ 0.333223 0.512608 0.727578 ] [ 0.99989 0.845941 0.060912 ] [ 0.820725 0.487282 0.394245 ] [ 0.487392 0.820615 0.727578 ] [ 0.154059 0.153949 0.060912 ] [ 0.179275 0.512718 0.605755 ] [ 0.845941 0.846051 0.939088 ] [ 0.512608 0.179385 0.272422 ] [ 0.333443 0.820725 0.605755 ] [ 0.00011 0.154059 0.939088 ] [ 0.666777 0.487392 0.272422 ] [ 0.870325 0.131689 0.343853 ] [ 0.536992 0.465022 0.677186 ] [ 0.203659 0.798355 0.01052 ] [ 0.067028 0.179514 0.511583 ] [ 0.733695 0.512847 0.844916 ] [ 0.400362 0.84618 0.178249 ] [ 0.238909 0.981807 0.544827 ] [ 0.905576 0.315141 0.878161 ] [ 0.572243 0.648474 0.211494 ] [ 0.131689 0.261363 0.656147 ] [ 0.798355 0.594697 0.98948 ] [ 0.465022 0.92803 0.322814 ] [ 0.955122 0.842103 0.387157 ] [ 0.621789 0.175437 0.72049 ] [ 0.288455 0.50877 0.053824 ] [ 0.99931 0.139628 0.174805 ] [ 0.665977 0.472961 0.508138 ] [ 0.332644 0.806295 0.841471 ] [ 0.820486 0.887514 0.511583 ] [ 0.487153 0.220848 0.844916 ] [ 0.15382 0.554181 0.178249 ] [ 0.129675 0.868311 0.656147 ] [ 0.796341 0.201645 0.98948 ] [ 0.463008 0.534978 0.322814 ] [ 0.112486 0.932972 0.511583 ] [ 0.779152 0.266305 0.844916 ] [ 0.445819 0.599638 0.178249 ] [ 0.842103 0.886982 0.612843 ] [ 0.50877 0.220315 0.946176 ] [ 0.175437 0.553648 0.27951 ] [ 0.886982 0.044878 0.387157 ] [ 0.553648 0.378211 0.72049 ] [ 0.220315 0.711545 0.053824 ] [ 0.179514 0.112486 0.488417 ] [ 0.84618 0.445819 0.821751 ] [ 0.512847 0.779152 0.155084 ] [ 0.932972 0.820486 0.488417 ] [ 0.599638 0.15382 0.821751 ] [ 0.266305 0.487153 0.155084 ] [ 0.261363 0.129675 0.343853 ] [ 0.92803 0.463008 0.677186 ] [ 0.594697 0.796341 0.01052 ] [ 0.742898 0.761091 0.544827 ] [ 0.409565 0.094424 0.878161 ] [ 0.076231 0.427757 0.211494 ] [ 0.113018 0.955122 0.612843 ] [ 0.779685 0.288455 0.946176 ] [ 0.446352 0.621789 0.27951 ] [ 0.760749 0.97556 0.777394 ] [ 0.427416 0.308893 0.110728 ] [ 0.094083 0.642226 0.444061 ] [ 0.887514 0.067028 0.488417 ] [ 0.554181 0.400362 0.821751 ] [ 0.220848 0.733695 0.155084 ] [ 0.018193 0.257102 0.544827 ] [ 0.684859 0.590435 0.878161 ] [ 0.351526 0.923769 0.211494 ] [ 0.860372 0.859682 0.174805 ] [ 0.527039 0.193015 0.508138 ] [ 0.193705 0.526349 0.841471 ] [ 0.239251 0.02444 0.222606 ] [ 0.905917 0.357774 0.555939 ] [ 0.572584 0.691107 0.889272 ] [ 0.00069 0.860372 0.825195 ] [ 0.667356 0.193705 0.158529 ] [ 0.334023 0.527039 0.491862 ] [ 0.02444 0.78519 0.777394 ] [ 0.691107 0.118523 0.110728 ] [ 0.357774 0.451857 0.444061 ] [ 0.859682 0.99931 0.825195 ] [ 0.526349 0.332644 0.158529 ] [ 0.193015 0.665977 0.491862 ] [ 0.257102 0.238909 0.455173 ] [ 0.923769 0.572243 0.788506 ] [ 0.590435 0.905576 0.121839 ] [ 0.981807 0.742898 0.455173 ] [ 0.648474 0.076231 0.788506 ] [ 0.315141 0.409565 0.121839 ] [ 0.97556 0.21481 0.222606 ] [ 0.642226 0.548143 0.555939 ] [ 0.308893 0.881477 0.889272 ] [ 0.140318 0.00069 0.174805 ] [ 0.806985 0.334023 0.508138 ] [ 0.473651 0.667356 0.841471 ] [ 0.139628 0.140318 0.825195 ] [ 0.806295 0.473651 0.158529 ] [ 0.472961 0.806985 0.491862 ] [ 0.21481 0.239251 0.777394 ] [ 0.881477 0.572584 0.110728 ] [ 0.548143 0.905917 0.444061 ] [ 0.044878 0.157897 0.612843 ] [ 0.711545 0.49123 0.946176 ] [ 0.378211 0.824563 0.27951 ] [ 0.868311 0.738637 0.343853 ] [ 0.534978 0.07197 0.677186 ] [ 0.201645 0.405303 0.01052 ] [ 0.738637 0.870325 0.656147 ] [ 0.405303 0.203659 0.98948 ] [ 0.07197 0.536992 0.322814 ] [ 0.157897 0.113018 0.387157 ] [ 0.824563 0.446352 0.72049 ] [ 0.49123 0.779685 0.053824 ] [ 0.78519 0.760749 0.222606 ] [ 0.451857 0.094083 0.555939 ] [ 0.118523 0.427416 0.889272 ] [ 0.761091 0.018193 0.455173 ] [ 0.427757 0.351526 0.788506 ] [ 0.094424 0.684859 0.121839 ] [ 0.207618 0.413776 0.666392 ] [ 0.874285 0.74711 0.999725 ] [ 0.540951 0.080443 0.333059 ] [ 0.664673 0.059409 0.439358 ] [ 0.33134 0.392742 0.772691 ] [ 0.998007 0.726075 0.106024 ] [ 0.999337 0.152155 0.217852 ] [ 0.666003 0.485488 0.551185 ] [ 0.33267 0.818822 0.884518 ] [ 0.173503 0.002335 0.535288 ] [ 0.840169 0.335668 0.868621 ] [ 0.506836 0.669002 0.201955 ] [ 0.059409 0.394735 0.560642 ] [ 0.726075 0.728069 0.893976 ] [ 0.392742 0.061402 0.227309 ] [ 0.002335 0.828832 0.464712 ] [ 0.669002 0.162166 0.798045 ] [ 0.335668 0.495499 0.131379 ] [ 0.793842 0.207618 0.333608 ] [ 0.460508 0.540951 0.666941 ] [ 0.127175 0.874285 0.000275 ] [ 0.586224 0.793842 0.666392 ] [ 0.25289 0.127175 0.999725 ] [ 0.919557 0.460508 0.333059 ] [ 0.171168 0.173503 0.464712 ] [ 0.837834 0.506836 0.798045 ] [ 0.504501 0.840169 0.131379 ] [ 0.087646 0.916165 0.651437 ] [ 0.754313 0.249499 0.98477 ] [ 0.42098 0.582832 0.318104 ] [ 0.152819 0.000663 0.217852 ] [ 0.819485 0.333997 0.551185 ] [ 0.486152 0.66733 0.884518 ] [ 0.206158 0.792382 0.666392 ] [ 0.872825 0.125715 0.999725 ] [ 0.539492 0.459049 0.333059 ] [ 0.912354 0.083835 0.348563 ] [ 0.57902 0.417168 0.681896 ] [ 0.245687 0.750501 0.01523 ] [ 0.916165 0.828519 0.348563 ] [ 0.582832 0.161852 0.681896 ] [ 0.249499 0.495186 0.01523 ] [ 0.828832 0.826497 0.535288 ] [ 0.495499 0.159831 0.868621 ] [ 0.162166 0.493164 0.201955 ] [ 0.152155 0.152819 0.782148 ] [ 0.818822 0.486152 0.115482 ] [ 0.485488 0.819485 0.448815 ] [ 0.828519 0.912354 0.651437 ] [ 0.495186 0.245687 0.98477 ] [ 0.161852 0.57902 0.318104 ] [ 0.539993 0.206621 0.432637 ] [ 0.20666 0.539955 0.76597 ] [ 0.873327 0.873288 0.099303 ] [ 0.206621 0.666628 0.567363 ] [ 0.873288 0.999961 0.900697 ] [ 0.539955 0.333295 0.23403 ] [ 0.083835 0.171481 0.651437 ] [ 0.750501 0.504814 0.98477 ] [ 0.417168 0.838148 0.318104 ] [ 0.792382 0.586224 0.333608 ] [ 0.459049 0.919557 0.666941 ] [ 0.125715 0.25289 0.000275 ] [ 0.793379 0.333372 0.432637 ] [ 0.460045 0.666705 0.76597 ] [ 0.126712 0.000039 0.099303 ] [ 0.666628 0.460007 0.432637 ] [ 0.333295 0.79334 0.76597 ] [ 0.999961 0.126673 0.099303 ] [ 0.335327 0.940591 0.560642 ] [ 0.001993 0.273925 0.893976 ] [ 0.66866 0.607258 0.227309 ] [ 0.826497 0.997665 0.464712 ] [ 0.493164 0.330998 0.798045 ] [ 0.159831 0.664332 0.131379 ] [ 0.171481 0.087646 0.348563 ] [ 0.838148 0.42098 0.681896 ] [ 0.504814 0.754313 0.01523 ] [ 0.847845 0.847181 0.217852 ] [ 0.514512 0.180515 0.551185 ] [ 0.181178 0.513848 0.884518 ] [ 0.940591 0.605265 0.439358 ] [ 0.607258 0.938598 0.772691 ] [ 0.273925 0.271931 0.106024 ] [ 0.413776 0.206158 0.333608 ] [ 0.080443 0.539492 0.666941 ] [ 0.74711 0.872825 0.000275 ] [ 0.997665 0.171168 0.535288 ] [ 0.664332 0.504501 0.868621 ] [ 0.330998 0.837834 0.201955 ] [ 0.605265 0.664673 0.560642 ] [ 0.271931 0.998007 0.893976 ] [ 0.938598 0.33134 0.227309 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0.000663 0.847845 0.782148 ] [ 0.66733 0.181178 0.115482 ] [ 0.333997 0.514512 0.448815 ] [ 0.394735 0.335327 0.439358 ] [ 0.061402 0.66866 0.772691 ] [ 0.728069 0.001993 0.106024 ] [ 0.460007 0.793379 0.567363 ] [ 0.126673 0.126712 0.900697 ] [ 0.79334 0.460045 0.23403 ] [ 0.847181 0.999337 0.782148 ] [ 0.513848 0.33267 0.115482 ] [ 0.180515 0.666003 0.448815 ] [ 0.333372 0.539993 0.567363 ] [ 0.000039 0.873327 0.900697 ] [ 0.666705 0.20666 0.23403 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Na" "Na" "Na" "Na" "Na" "Na" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 12.7700862127 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }