[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 10.8451 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.08451e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" ] } "parameter-values" { "source-value" [ 1.0317563 0.65737522 94.0254 97.3641 100.7499 0.53592812 0.84863186 0.04614969 0.34650331 0.36510007 0.37201795 0.51683529 0.42257696 0.67529189 0.36354418 0.20774998 0.62926168 0.27239029 0.49052679 0.097542139 0.47293734 0.37929967 0.091398015 0.21614771 0.77921259 0.49357294 0.16551095 0.54134573 0.46627273 0.13274104 0.65475114 0.16114945 0.97703719 0.65142089 0.41817942 0.42578963 0.87302 0.3594878 0.36559869 0.97659586 0.67305579 0.43953838 0.77028454 0.68210751 0.12085522 0.54142358 0.81465302 0.31998268 0.70163861 0.96150377 0.27268171 0.40676235 0.69430913 0.37502703 0.34885298 0.59416527 0.39317946 0.45385404 0.2164839 0.12211833 0.66022963 0.38412141 0.36098267 0.84976259 0.54930406 0.1449504 0.45649418 0.63667633 0.20855184 0.59760156 0.01062917 0.4581572 0.73643399 0.89849426 0.5583156 0.8858232 0.27253969 ] } "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_273446210186_002-and-SM_887826436433_000-1711747832-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c15" "c16" "c22" "c23" "c24" "c25" "c26" "c33" "c34" "c35" "c36" "c44" "c45" "c46" "c55" "c56" "c66" ] } "elastic-constants-values" { "source-value" [ 37.22893432289848 18.33836128635439 8.599803203056668 8.679317128934013 0.20612633385255758 26.494365369164086 84.139264457434 9.899020321872685 17.650897203941803 -4.548807526293546 22.648398285870464 128.7728512018325 7.427642811824381 -3.0530701060862513 17.095824327561182 35.56603788209054 1.7368767929813265 8.04330280427161 29.05711719951535 3.139185060602356 38.85760680201368 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.08984336535842194 0.09307293821846671 0.028503047955844667 0.057947455186877744 0.059819467080270555 0.11487104411132647 0.07411840460705875 0.07768741178031187 0.051505766871431415 0.02066737550441486 0.07071482177199127 0.03567049238270972 0.05836040162590057 0.07280998921720495 0.043636808526044936 0.01169416610389595 0.008109032207873372 0.032700316378687394 0.037220497723649715 0.0848488596379314 0.021586353036356525 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 37228934322.89848 18338361286.354393 8599803203.056667 8679317128.934013 206126333.85255757 26494365369.164085 84139264457.43399 9899020321.872684 17650897203.941803 -4548807526.293546 22648398285.870464 128772851201.8325 7427642811.824381 -3053070106.0862513 17095824327.561182 35566037882.09054 1736876792.9813266 8043302804.27161 29057117199.51535 3139185060.602356 38857606802.01368 ] } "elasticity-matrix-raw" { "source-value" [ [ 37.22893432289848 18.33836128635439 8.599803203056668 8.679317128934013 0.20612633385255758 26.494365369164086 ] [ 18.33836128635439 84.139264457434 9.899020321872685 17.650897203941803 -4.548807526293546 22.648398285870464 ] [ 8.599803203056668 9.899020321872685 128.7728512018325 7.427642811824381 -3.0530701060862513 17.095824327561182 ] [ 8.679317128934013 17.650897203941803 7.427642811824381 35.56603788209054 1.7368767929813265 8.04330280427161 ] [ 0.20612633385255758 -4.548807526293546 -3.0530701060862513 1.7368767929813265 29.05711719951535 3.139185060602356 ] [ 26.494365369164086 22.648398285870464 17.095824327561182 8.04330280427161 3.139185060602356 38.85760680201368 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.08984336535842194 0.09307293821846671 0.028503047955844667 0.057947455186877744 0.059819467080270555 0.11487104411132647 ] [ 0.09307293821846671 0.07411840460705875 0.07768741178031187 0.051505766871431415 0.02066737550441486 0.07071482177199127 ] [ 0.028503047955844667 0.07768741178031187 0.03567049238270972 0.05836040162590057 0.07280998921720495 0.043636808526044936 ] [ 0.057947455186877744 0.051505766871431415 0.05836040162590057 0.01169416610389595 0.008109032207873372 0.032700316378687394 ] [ 0.059819467080270555 0.02066737550441486 0.07280998921720495 0.008109032207873372 0.037220497723649715 0.0848488596379314 ] [ 0.11487104411132647 0.07071482177199127 0.043636808526044936 0.032700316378687394 0.0848488596379314 0.021586353036356525 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 37228934322.89848 18338361286.35439 8599803203.056667 8679317128.934013 206126333.8525576 26494365369.16409 ] [ 18338361286.35439 84139264457.43399 9899020321.872684 17650897203.9418 -4548807526.293546 22648398285.87046 ] [ 8599803203.056667 9899020321.872684 128772851201.8325 7427642811.824381 -3053070106.086251 17095824327.56118 ] [ 8679317128.934013 17650897203.9418 7427642811.824381 35566037882.09054 1736876792.981327 8043302804.27161 ] [ 206126333.8525576 -4548807526.293546 -3053070106.086251 1736876792.981327 29057117199.51535 3139185060.602356 ] [ 26494365369.16409 22648398285.87046 17095824327.56118 8043302804.27161 3139185060.602356 38857606802.01368 ] ] } "elasticity-matrix" { "source-value" [ [ 0.23236473332327934 0.11445904932252518 0.05367575017267827 0.05417203706667652 0.0012865393938255973 0.165364823236123 ] [ 0.11445904932252518 0.5251559869561792 0.06178482567627219 0.11016823597843003 -0.028391423687247612 0.14136018458789923 ] [ 0.05367575017267827 0.06178482567627219 0.8037369259422446 0.046359700393803056 -0.019055764929098704 0.10670374355497013 ] [ 0.05417203706667652 0.11016823597843003 0.046359700393803056 0.22198575001257775 0.010840732353927796 0.050202347855103656 ] [ 0.0012865393938255973 -0.028391423687247612 -0.019055764929098704 0.010840732353927796 0.18136026217263443 0.019593252203585994 ] [ 0.165364823236123 0.14136018458789923 0.10670374355497013 0.050202347855103656 0.019593252203585994 0.24253010746475173 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 232364733.3232794 114459049.3225252 53675750.17267827 54172037.06667652 1286539.393825597 165364823.236123 ] [ 114459049.3225252 525155986.9561791 61784825.67627219 110168235.97843 -28391423.68724761 141360184.5878992 ] [ 53675750.17267827 61784825.67627219 803736925.9422445 46359700.39380306 -19055764.9290987 106703743.5549701 ] [ 54172037.06667652 110168235.97843 46359700.39380306 221985750.0125777 10840732.35392779 50202347.85510366 ] [ 1286539.393825597 -28391423.68724761 -19055764.9290987 10840732.35392779 181360262.1726344 19593252.20358599 ] [ 165364823.236123 141360184.5878992 106703743.5549701 50202347.85510366 19593252.20358599 242530107.4647517 ] ] } "distance-to-isotropy" { "source-value" 1.8814463621046917 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 10.8451 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.08451e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" ] } "parameter-values" { "source-value" [ 1.0317563 0.65737522 94.0254 97.3641 100.7499 0.53592812 0.84863186 0.04614969 0.34650331 0.36510007 0.37201795 0.51683529 0.42257696 0.67529189 0.36354418 0.20774998 0.62926168 0.27239029 0.49052679 0.097542139 0.47293734 0.37929967 0.091398015 0.21614771 0.77921259 0.49357294 0.16551095 0.54134573 0.46627273 0.13274104 0.65475114 0.16114945 0.97703719 0.65142089 0.41817942 0.42578963 0.87302 0.3594878 0.36559869 0.97659586 0.67305579 0.43953838 0.77028454 0.68210751 0.12085522 0.54142358 0.81465302 0.31998268 0.70163861 0.96150377 0.27268171 0.40676235 0.69430913 0.37502703 0.34885298 0.59416527 0.39317946 0.45385404 0.2164839 0.12211833 0.66022963 0.38412141 0.36098267 0.84976259 0.54930406 0.1449504 0.45649418 0.63667633 0.20855184 0.59760156 0.01062917 0.4581572 0.73643399 0.89849426 0.5583156 0.8858232 0.27253969 ] } "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_273446210186_002-and-SM_887826436433_000-1711747832-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 12.524523619588079 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 12524523619.58808 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 3 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 11.966199999999999 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.19662e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" ] } "parameter-values" { "source-value" [ 0.40585148 1.2394829 88.6778 102.3902 78.6192 0.58033006 0.33318701 0.10350956 0.95908062 0.054127286 0.63262161 0.81940763 0.98203881 0.28376 0.12737988 0.90355243 0.54570263 0.2631438 0.93759206 0.43356952 0.81750576 0.52548989 0.55327399 0.32693832 0.32447407 0.33868411 0.46405877 0.67573795 0.31989437 0.45240468 0.86401722 0.6557191 0.40858753 0.3334823 0.1873729 0.26322294 0.36840811 0.83142502 0.31454453 0.34239939 0.66894239 0.39941664 0.25543371 0.52035035 0.37847488 0.28409212 0.0072105999 0.48697492 0.1327184 0.87740353 0.10353213 0.55949637 0.67734387 0.090438077 0.88150913 0.6435225 0.43458326 0.37367282 0.29653261 0.21471886 0.31953009 0.72499288 0.29380992 0.24462371 0.4334469 0.42623987 0.1967592 0.63059652 0.38403271 0.36657131 0.90295934 0.46701522 0.20250461 0.10637433 0.15304127 0.81060885 0.44736805 ] } "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-3.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_273446210186_002-and-SM_887826436433_000-1711747832-tr:4" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c15" "c16" "c22" "c23" "c24" "c25" "c26" "c33" "c34" "c35" "c36" "c44" "c45" "c46" "c55" "c56" "c66" ] } "elastic-constants-values" { "source-value" [ 59.07461532705329 14.386811822589255 49.919014441359884 11.236311018638766 6.38221854422459 0.2347686940113085 139.3816493972543 12.555907012440505 -0.5231720449232085 1.0500196976704905 5.729698247655593 166.0353458824552 4.365983023294368 -0.8567696079202116 -0.6129778342834962 38.824077759842346 1.5623649626183052 6.489877478165086 31.77990353605869 -4.233100591997602 44.05192583053759 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.1612099368507459 0.10783687066278089 0.07046484759741097 0.03938300690620909 0.08471908506038968 0.1745326455550811 0.30481735545885613 0.31277080646504224 0.03065220076011467 0.017318793310387055 0.028559113996080212 0.09694561327685605 0.01129296761303663 0.012343689301324944 0.009983226377031725 0.015504740427132147 0.010993062435212158 0.007366631160578099 0.01340477163748427 0.004347216094766905 0.06817180304674993 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 59074615327.05328 14386811822.589254 49919014441.359886 11236311018.638765 6382218544.224589 234768694.01130852 139381649397.2543 12555907012.440504 -523172044.9232085 1050019697.6704905 5729698247.655593 166035345882.4552 4365983023.294368 -856769607.9202117 -612977834.2834961 38824077759.84235 1562364962.6183052 6489877478.165086 31779903536.05869 -4233100591.9976025 44051925830.53759 ] } "elasticity-matrix-raw" { "source-value" [ [ 59.07461532705329 14.386811822589255 49.919014441359884 11.236311018638766 6.38221854422459 0.2347686940113085 ] [ 14.386811822589255 139.3816493972543 12.555907012440505 -0.5231720449232085 1.0500196976704905 5.729698247655593 ] [ 49.919014441359884 12.555907012440505 166.0353458824552 4.365983023294368 -0.8567696079202116 -0.6129778342834962 ] [ 11.236311018638766 -0.5231720449232085 4.365983023294368 38.824077759842346 1.5623649626183052 6.489877478165086 ] [ 6.38221854422459 1.0500196976704905 -0.8567696079202116 1.5623649626183052 31.77990353605869 -4.233100591997602 ] [ 0.2347686940113085 5.729698247655593 -0.6129778342834962 6.489877478165086 -4.233100591997602 44.05192583053759 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.1612099368507459 0.10783687066278089 0.07046484759741097 0.03938300690620909 0.08471908506038968 0.1745326455550811 ] [ 0.10783687066278089 0.30481735545885613 0.31277080646504224 0.03065220076011467 0.017318793310387055 0.028559113996080212 ] [ 0.07046484759741097 0.31277080646504224 0.09694561327685605 0.01129296761303663 0.012343689301324944 0.009983226377031725 ] [ 0.03938300690620909 0.03065220076011467 0.01129296761303663 0.015504740427132147 0.010993062435212158 0.007366631160578099 ] [ 0.08471908506038968 0.017318793310387055 0.012343689301324944 0.010993062435212158 0.01340477163748427 0.004347216094766905 ] [ 0.1745326455550811 0.028559113996080212 0.009983226377031725 0.007366631160578099 0.004347216094766905 0.06817180304674993 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 59074615327.05328 14386811822.58925 49919014441.35989 11236311018.63877 6382218544.224589 234768694.0113085 ] [ 14386811822.58925 139381649397.2543 12555907012.4405 -523172044.9232085 1050019697.670491 5729698247.655593 ] [ 49919014441.35989 12555907012.4405 166035345882.4552 4365983023.294368 -856769607.9202117 -612977834.2834961 ] [ 11236311018.63877 -523172044.9232085 4365983023.294368 38824077759.84235 1562364962.618305 6489877478.165086 ] [ 6382218544.224589 1050019697.670491 -856769607.9202117 1562364962.618305 31779903536.05869 -4233100591.997602 ] [ 234768694.0113085 5729698247.655593 -612977834.2834961 6489877478.165086 -4233100591.997602 44051925830.53759 ] ] } "elasticity-matrix" { "source-value" [ [ 0.36871475067184606 0.08979541728305598 0.31156998419084586 0.07013153776409646 0.03983467528715914 0.0014653109461432762 ] [ 0.08979541728305598 0.8699518366936234 0.078367808201889 -0.0032653830927952114 0.006553707525367546 0.035761963901299695 ] [ 0.31156998419084586 0.078367808201889 1.0363111265445273 0.027250322883343177 -0.005347535326613422 -0.003825906746644597 ] [ 0.07013153776409646 -0.0032653830927952114 0.027250322883343177 0.24232083564205725 0.009751515172142407 0.04050662950583161 ] [ 0.03983467528715914 0.006553707525367546 -0.005347535326613422 0.009751515172142407 0.19835455793999993 -0.026420935975734857 ] [ 0.0014653109461432762 0.035761963901299695 -0.003825906746644597 0.04050662950583161 -0.026420935975734857 0.2749504970840328 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 368714750.671846 89795417.28305599 311569984.1908458 70131537.76409645 39834675.28715914 1465310.946143276 ] [ 89795417.28305599 869951836.6936234 78367808.20188901 -3265383.092795211 6553707.525367546 35761963.90129969 ] [ 311569984.1908458 78367808.20188901 1036311126.544527 27250322.88334318 -5347535.326613422 -3825906.746644597 ] [ 70131537.76409645 -3265383.092795211 27250322.88334318 242320835.6420572 9751515.172142407 40506629.50583161 ] [ 39834675.28715914 6553707.525367546 -5347535.326613422 9751515.172142407 198354557.9399999 -26420935.97573486 ] [ 1465310.946143276 35761963.90129969 -3825906.746644597 40506629.50583161 -26420935.97573486 274950497.0840328 ] ] } "distance-to-isotropy" { "source-value" 1.2181344562799212 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 4 "prototype-label" { "source-value" "A2B_aP48_2_16i_8i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 11.966199999999999 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.19662e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" ] } "parameter-values" { "source-value" [ 0.40585148 1.2394829 88.6778 102.3902 78.6192 0.58033006 0.33318701 0.10350956 0.95908062 0.054127286 0.63262161 0.81940763 0.98203881 0.28376 0.12737988 0.90355243 0.54570263 0.2631438 0.93759206 0.43356952 0.81750576 0.52548989 0.55327399 0.32693832 0.32447407 0.33868411 0.46405877 0.67573795 0.31989437 0.45240468 0.86401722 0.6557191 0.40858753 0.3334823 0.1873729 0.26322294 0.36840811 0.83142502 0.31454453 0.34239939 0.66894239 0.39941664 0.25543371 0.52035035 0.37847488 0.28409212 0.0072105999 0.48697492 0.1327184 0.87740353 0.10353213 0.55949637 0.67734387 0.090438077 0.88150913 0.6435225 0.43458326 0.37367282 0.29653261 0.21471886 0.31953009 0.72499288 0.29380992 0.24462371 0.4334469 0.42623987 0.1967592 0.63059652 0.38403271 0.36657131 0.90295934 0.46701522 0.20250461 0.10637433 0.15304127 0.81060885 0.44736805 ] } "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-4.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_273446210186_002-and-SM_887826436433_000-1711747832-tr:4" ] } "isothermal-bulk-modulus" { "source-value" 44.648662063115346 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 44648662063.11535 } } ]