[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B4C_oP84_33_6a_12a_3a" } "stoichiometric-species" { "source-value" [ "Ca" "O" "Si" ] } "a" { "source-value" 32.4636 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.24636e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" ] } "parameter-values" { "source-value" [ 0.18884843 0.12788169 0.8930781 0.99208438 0.80640679 0.76238431 0.84844183 0.80759031 0.16027388 0.27487291 0.8076829 0.58867344 0.7748979 0.80773487 0.31774786 0.18156781 0.80760118 0.59096762 0.057427146 0.30919677 0.0059354907 0.12945012 0.60953419 0.53375384 0.22838477 0.49062287 0.51815411 0.13764401 0.22815352 0.49415552 0.18284949 0.48785372 0.51049254 0.29446982 0.013835323 0.54427498 0.30171038 0.19143867 0.47294653 0.36199451 0.42210325 0.48226737 0.42563754 0.13200526 0.023208721 0.017135851 0.13304458 0.99864152 0.97468556 0.37557038 0.48068158 0.21457022 0.19479225 0.49074127 0.6661212 0.81286282 0.48126533 0.93895999 0.31064304 0.96412691 0.22972821 0.81136953 0.44790838 0.60760958 0.30020082 ] } "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 } "coordinates-file" { "source-value" "instance-1.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_069916940355_001-and-MO_959249795837_003-1711124543-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 119.32119013327106 119.23400332535421 109.40837527608471 1314.7790835648264 930.9445461488757 2535.232666942344 407.8406820917638 74.80123609647816 -10.037324175843045 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.7463448073657563 16.63143343697172 4.913061845231091 4.003299063529527 2.8436152693227816 0.5766454375542365 1.705088127010658 0.17488526512848968 1.442163655398273 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 119321190133.2711 119234003325.3542 109408375276.0847 1314779083564.826 930944546148.8757 2535232666942.344 407840682091.7638 74801236096.47816 -10037324175.84304 ] } "elasticity-matrix-raw" { "source-value" [ [ 119.32119013327106 119.23400332535421 109.40837527608471 0.14293240185197392 0.005404645482857285 -0.0002284228325318143 ] [ 119.23400332535421 1314.7790835648264 930.9445461488757 -0.04526188409044617 -0.005549594005544629 -0.011447375240670384 ] [ 109.40837527608471 930.9445461488757 2535.232666942344 0.006752676947651918 0.00116790164435882 0.011097818572009508 ] [ 0.14293240185197392 -0.04526188409044617 0.006752676947651918 407.8406820917638 -0.001151692339272961 -8.02280323900159e-06 ] [ 0.005404645482857285 -0.005549594005544629 0.00116790164435882 -0.001151692339272961 74.80123609647816 0.007168012536876798 ] [ -0.0002284228325318143 -0.011447375240670384 0.011097818572009508 -8.02280323900159e-06 0.007168012536876798 -10.037324175843045 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.7463448073657563 16.63143343697172 4.913061845231091 0.3095813483880081 0.03961437590421878 0.09785077092148992 ] [ 16.63143343697172 4.003299063529527 2.8436152693227816 0.06632242748962938 0.005526517994871618 0.06930433907439122 ] [ 4.913061845231091 2.8436152693227816 0.5766454375542365 0.016660402026102725 0.02022455668764583 0.06503377386170378 ] [ 0.3095813483880081 0.06632242748962938 0.016660402026102725 1.705088127010658 0.021609969286451397 0.02285728039644103 ] [ 0.03961437590421878 0.005526517994871618 0.02022455668764583 0.021609969286451397 0.17488526512848968 0.036425235517996944 ] [ 0.09785077092148992 0.06930433907439122 0.06503377386170378 0.02285728039644103 0.036425235517996944 1.442163655398273 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 119321190133.2711 119234003325.3542 109408375276.0847 142932401.8519739 5404645.482857285 -228422.8325318143 ] [ 119234003325.3542 1314779083564.826 930944546148.8757 -45261884.09044617 -5549594.005544629 -11447375.24067038 ] [ 109408375276.0847 930944546148.8757 2535232666942.344 6752676.947651918 1167901.64435882 11097818.57200951 ] [ 142932401.8519739 -45261884.09044617 6752676.947651918 407840682091.7638 -1151692.339272961 -8022.80323900159 ] [ 5404645.482857285 -5549594.005544629 1167901.64435882 -1151692.339272961 74801236096.47816 7168012.536876798 ] [ -228422.8325318143 -11447375.24067038 11097818.57200951 -8022.80323900159 7168012.536876798 -10037324175.84304 ] ] } "elasticity-matrix" { "source-value" [ [ 0.7447442971280627 0.744200119870793 0.6828733727337429 0.0 0.0 0.0 ] [ 0.744200119870793 8.20620564859029 5.8104988804794555 0.0 0.0 0.0 ] [ 0.6828733727337429 5.8104988804794555 15.82367782695799 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 2.5455413391821966 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.4668725977235166 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -0.06264805044297302 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 744744297.1280627 744200119.870793 682873372.733743 0.0 0.0 0.0 ] [ 744200119.870793 8206205648.59029 5810498880.479456 0.0 0.0 0.0 ] [ 682873372.733743 5810498880.479456 15823677826.95799 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 2545541339.182197 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 466872597.7235166 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -62648050.44297302 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B4C_oP84_33_6a_12a_3a" } "stoichiometric-species" { "source-value" [ "Ca" "O" "Si" ] } "a" { "source-value" 32.4636 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.24636e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" ] } "parameter-values" { "source-value" [ 0.18884843 0.12788169 0.8930781 0.99208438 0.80640679 0.76238431 0.84844183 0.80759031 0.16027388 0.27487291 0.8076829 0.58867344 0.7748979 0.80773487 0.31774786 0.18156781 0.80760118 0.59096762 0.057427146 0.30919677 0.0059354907 0.12945012 0.60953419 0.53375384 0.22838477 0.49062287 0.51815411 0.13764401 0.22815352 0.49415552 0.18284949 0.48785372 0.51049254 0.29446982 0.013835323 0.54427498 0.30171038 0.19143867 0.47294653 0.36199451 0.42210325 0.48226737 0.42563754 0.13200526 0.023208721 0.017135851 0.13304458 0.99864152 0.97468556 0.37557038 0.48068158 0.21457022 0.19479225 0.49074127 0.6661212 0.81286282 0.48126533 0.93895999 0.31064304 0.96412691 0.22972821 0.81136953 0.44790838 0.60760958 0.30020082 ] } "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 } "coordinates-file" { "source-value" "instance-2.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_069916940355_001-and-MO_959249795837_003-1711124543-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 119.26925036370032 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 119269250363.7003 } } ]