[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_hP1_191_a" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 2.6141557691310444 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.614155769131045e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.029231667549675 ] } "short-name" { "source-value" [ "Simple Hexagonal (HgSn$_{6-10}$ $A_{f}$) Structure" ] } "library-prototype-label" { "source-value" "A_hP1_191_a-001" } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_018187319395_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 385.4799527292855 58.35424292764419 45.40389867688664 160.40700366660187 -188.815688938563 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0005555911693396258 0.00022759419250897398 0.00029893412595810917 0.0011395145447535054 0.00015354316636272404 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 385479952729.2855 58354242927.64419 45403898676.88664 160407003666.6019 -188815688938.563 ] } "elasticity-matrix-raw" { "source-value" [ [ 385.47985931196746 58.35425283594665 45.40394794373569 -4.3145296724402615e-07 2.906624626552718e-06 -9.418761113237916e-06 ] [ 58.35425283594665 385.48002632999936 45.40384941003763 -3.0496276132796984e-06 3.1395091378527315e-06 -3.292315746176866e-05 ] [ 45.40394794373569 45.40384941003763 160.40700366660187 2.9663202505368587e-05 3.131346420353177e-05 1.4971208752188219e-05 ] [ -4.3145296724402615e-07 -3.0496276132796984e-06 2.9663202505368587e-05 -188.81562593808522 1.348181647898633e-05 -5.0315478346539145e-05 ] [ 2.906624626552718e-06 3.1395091378527315e-06 3.131346420353177e-05 1.348181647898633e-05 -188.8157519390407 4.400921286071098e-05 ] [ -9.418761113237916e-06 -3.292315746176866e-05 1.4971208752188219e-05 -5.0315478346539145e-05 4.400921286071098e-05 163.56286480912328 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0003372681098684507 0.00013832842037282095 0.0005172549454427641 0.00024539541398254966 0.0003700307392518579 0.0002474210543248207 ] [ 0.00013832842037282095 0.001420510006114711 0.00029982289449666445 0.00025853128362804623 0.00020797962191525186 4.068889659239033e-05 ] [ 0.0005172549454427641 0.00029982289449666445 0.0011395145447535054 0.0001764806092633547 0.00011034418991893661 0.000246741133051542 ] [ 0.00024539541398254966 0.00025853128362804623 0.0001764806092633547 0.0002746431418550306 1.0725437150083093e-05 6.061613753224329e-05 ] [ 0.0003700307392518579 0.00020797962191525186 0.00011034418991893661 1.0725437150083093e-05 0.00013737962141002625 0.00013557626270191197 ] [ 0.0002474210543248207 4.068889659239033e-05 0.000246741133051542 6.061613753224329e-05 0.00013557626270191197 0.0001758362040535658 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 385479859311.9675 58354252835.94666 45403947943.73569 -431.4529672440261 2906.624626552718 -9418.761113237915 ] [ 58354252835.94666 385480026329.9994 45403849410.03763 -3049.627613279698 3139.509137852731 -32923.15746176866 ] [ 45403947943.73569 45403849410.03763 160407003666.6019 29663.20250536859 31313.46420353177 14971.20875218822 ] [ -431.4529672440261 -3049.627613279698 29663.20250536859 -188815625938.0852 13481.81647898633 -50315.47834653914 ] [ 2906.624626552718 3139.509137852731 31313.46420353177 13481.81647898633 -188815751939.0407 44009.21286071098 ] [ -9418.761113237915 -32923.15746176866 14971.20875218822 -50315.47834653914 44009.21286071098 163562864809.1233 ] ] } "elasticity-matrix" { "source-value" [ [ 385.4799527292855 58.35424292764419 45.40389867688664 0.0 0.0 -1.783203666603803e-15 ] [ 58.35424292764419 385.4799527292862 45.403898676886676 0.0 0.0 -1.7832031840226574e-15 ] [ 45.40389867688664 45.403898676886676 160.40700366660187 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -188.815688938563 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -188.81568893856286 0.0 ] [ -1.783203666603803e-15 -1.7832032711637024e-15 0.0 0.0 0.0 163.56285490082084 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0005555911693396258 0.00022759419250897398 0.00029893412595810917 0.0 0.0 1.868149143037353e-21 ] [ 0.00022759419250897398 0.0005555911693396268 0.0002989341259581094 0.0 0.0 7.695965860833672e-21 ] [ 0.00029893412595810917 0.0002989341259581094 0.0011395145447535054 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.00015354316636272404 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.0001535431663627239 0.0 ] [ 1.868149143037353e-21 6.791751683080873e-21 0.0 0.0 0.0 0.00020550362654316335 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 385479952729.2855 58354242927.64419 45403898676.88664 0.0 0.0 -1.783203666603803e-06 ] [ 58354242927.64419 385479952729.2862 45403898676.88667 0.0 0.0 -1.783203184022657e-06 ] [ 45403898676.88664 45403898676.88667 160407003666.6019 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -188815688938.563 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -188815688938.5629 0.0 ] [ -1.783203666603803e-06 -1.783203271163702e-06 0.0 0.0 0.0 163562854900.8208 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_hP1_191_a" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 2.6141557691310444 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.614155769131045e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.029231667549675 ] } "short-name" { "source-value" [ "Simple Hexagonal (HgSn$_{6-10}$ $A_{f}$) Structure" ] } "library-prototype-label" { "source-value" "A_hP1_191_a-001" } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_018187319395_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 115.0383091222844 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 115038309122.2844 } } ]